Basic information
- Name:
4(3H)-Quinazolinone,6-nitro-
- Superlist Name:
- 6-Nitroquinazolin-4(3H)-one
- CAS No.:
6943-17-5
- Molecular Structure:
- Formula:
- C8H5 N3 O3
- Molecular Weight:
- 191.1436
- Synonyms:
- 4(1H)-Quinazolinone,6-nitro- (9CI); 6-Nitro-3,4-dihydroquinazolin-4-one;6-Nitro-3H-quinazolin-4-one; 6-Nitro-4(1H)-quinazolinone;6-Nitro-4(3H)-quinazolinone; 6-Nitro-4-quinazolinone; 6-Nitro-4-quinazolone;6-Nitroquinazolin-4(3H)-one; 6-Nitroquinazolin-4-ol; NSC 51669
- Density:
- 1.64 g/cm3
- Boiling Point:
- 407 °C at 760 mmHg
- Flash Point:
- 199.9 °C
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Chemistry
Molecular Structure of 6-Nitroquinazolin-4(3H)-one (CAS NO.6943-17-5):
IUPAC Name: 6-Nitro-1H-quinazolin-4-one
Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N=CN2
InChI: InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChIKey: MOBNCKURXDGQCB-UHFFFAOYSA-N
Molecular Weight: 191.1436 [g/mol]
Molecular Formula: C8H5N3O3
XLogP3: 0.6
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 0
Tautomer Count: 3
Exact Mass: 191.033091
MonoIsotopic Mass: 191.033091
Topological Polar Surface Area: 87.3
Heavy Atom Count: 14
Complexity: 297
Index of Refraction: 1.739
Molar Refractivity: 46.93 cm3
Molar Volume: 116.4 cm3
Surface Tension: 76.5 dyne/cm
Density: 1.64 g/cm3
Flash Point: 199.9 °C
Enthalpy of Vaporization: 65.88 kJ/mol
Boiling Point: 407 °C at 760 mmHg
Vapour Pressure: 7.81E-07 mmHg at 25 °C
Specification
6-Nitroquinazolin-4(3H)-one (CAS NO.6943-17-5), its Synonyms are 4(1H)-Quinazolinone,6-nitro- (9CI) ; 6-Nitro-3,4-dihydroquinazolin-4-one ; 6-Nitro-3H-quinazolin-4-one ; 6-Nitro-4(1H)-quinazolinone;6-Nitro-4(3H)-quinazolinone ; 6-Nitro-4-quinazolinone ; 6-Nitro-4-quinazolone ; 6-Nitroquinazolin-4-ol ; 4(3H)-Quinazolinone,6-nitro- .
