2-{[(4-chlorophenyl)methyl]amino}-5-nitrobenzonitrile

2-{[(4-chlorophenyl)methyl]amino}-5-nitrobenzonitrile

CAS: 762250-78-2

Formula: C14H10ClN3O2

SMILES: [O-][N+](=O)C1=CC(C#N)=C(NCC2=CC=C(Cl)C=C2)C=C1

IUPAC: 2-{[(4-chlorophenyl)methyl]amino}-5-nitrobenzonitrile

InChI: InChI=1S/C14H10ClN3O2/c15-12-3-1-10(2-4-12)9-17-14-6-5-13(18(19)20)7-11(14)8-16/h1-7,17H,9H2

Composition: C (58.45%), H (3.50%), Cl (12.32%), N (14.61%), O (11.12%)

Molar Mass: 287.7

Atom Count: 30

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	287.0461543
Formal Charge	0
FSP3	0.07
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	DFRGSFKVQQQSIJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	77.71
Topological Polar Surface Area	78.96
Polarizability	28.48
Ring Count	2
Rotatable Bond Count	4

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