3-formyl-2-nitrobenzonitrile

3-formyl-2-nitrobenzonitrile

CAS: 114344-00-2

Formula: C8H4N2O3

SMILES: [O-][N+](=O)C1=C(C=CC=C1C=O)C#N

IUPAC: 3-formyl-2-nitrobenzonitrile

InChI: InChI=1S/C8H4N2O3/c9-4-6-2-1-3-7(5-11)8(6)10(12)13/h1-3,5H

Composition: C (54.55%), H (2.29%), N (15.91%), O (27.25%)

Molar Mass: 176.131

Atom Count: 17

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	176.022191997
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	HUGYRUWVKNAJOH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	44.68
Topological Polar Surface Area	84
Polarizability	16.01
Ring Count	1
Rotatable Bond Count	2

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