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179331-04-5

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Basic Information
CAS No.: 179331-04-5
Name: 4-AMINOISATOIC ANHYDRIDE
Molecular Structure:
Molecular Structure of 179331-04-5 (4-AMINOISATOIC ANHYDRIDE)
Formula: C8H6N2O3
Molecular Weight: 178.14724
Synonyms: 7-Aminoisatoicanhydride;
Density: 1.501 g/cm3
PSA: 89.09000
LogP: 0.64470
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Specification

The CAS register number of 2H-3,1-Benzoxazine-2,4(1H)-dione,7-amino- is 179331-04-5. It also can be called as 7-Aminoisatoicanhydride and the IUPAC name about this chemical is 7-amino-1H-3,1-benzoxazine-2,4-dione. The molecular formula about this chemical is C8H6N2O3 and the molecular weight is 178.14724.

Physical properties about 2H-3,1-Benzoxazine-2,4(1H)-dione,7-amino- are: (1)#H bond acceptors: 5; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 81.42 Å2; (5)Index of Refraction: 1.65; (6)Molar Refractivity: 43.26 cm3; (7)Molar Volume: 118.6 cm3; (8)Polarizability: 17.15x10-24cm3; (9)Surface Tension: 66.9 dyne/cm; (10)Density: 1.501 g/cm3; (11)Heavy Atom Count: 13; (12)Complexity: 254; (13)Covalently-Bonded Unit Count: 1; (14)Feature 3D Acceptor Count: 2; (15)Feature 3D Donor Count: 2; (16)Feature 3D Cation Count: 1; (17)Feature 3D Ring Count: 2; (18)Conformer Sampling RMSD: 0.4; (19)CID Conformer Count: 1.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc2C(=O)OC(=O)Nc2c1
(2)InChI: InChI=1/C8H6N2O3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,9H2,(H,10,12)
(3)InChIKey: GBYOVJPPABNNPV-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H6N2O3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,9H2,(H,10,12)
(5)Std. InChIKey: GBYOVJPPABNNPV-UHFFFAOYSA-N