methyl 2-cyano-5-nitrobenzoate

methyl 2-cyano-5-nitrobenzoate

CAS: 1260777-93-2

Formula: C9H6N2O4

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

IUPAC: methyl 2-cyano-5-nitrobenzoate

InChI: InChI=1S/C9H6N2O4/c1-15-9(12)8-4-7(11(13)14)3-2-6(8)5-10/h2-4H,1H3

Composition: C (52.44%), H (2.93%), N (13.59%), O (31.04%)

Molar Mass: 206.157

Atom Count: 21

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	206.032756681
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	VWINUIIJHHBLKR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.13
Topological Polar Surface Area	93.23
Polarizability	18.57
Ring Count	1
Rotatable Bond Count	3

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