4-nitro-1H-1,3-benzodiazole

4-nitro-1H-1,3-benzodiazole

CAS: 10597-52-1

Formula: C7H5N3O2

SMILES: [O-][N+](=O)C1=C2N=CNC2=CC=C1

IUPAC: 4-nitro-1H-1,3-benzodiazole

InChI: InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)

Composition: C (51.54%), H (3.09%), N (25.76%), O (19.61%)

Molar Mass: 163.136

Atom Count: 17

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	163.038176413
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	NEJMFSBXFBFELK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	41.29
Topological Polar Surface Area	71.82
Polarizability	16.52
Ring Count	2
Rotatable Bond Count	1

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