2-(azepan-1-yl)-5-nitrobenzonitrile

2-(azepan-1-yl)-5-nitrobenzonitrile

CAS: 78243-61-5

Formula: C13H15N3O2

SMILES: [O-][N+](=O)C1=CC(C#N)=C(C=C1)N1CCCCCC1

IUPAC: 2-(azepan-1-yl)-5-nitrobenzonitrile

InChI: InChI=1S/C13H15N3O2/c14-10-11-9-12(16(17)18)5-6-13(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2

Composition: C (63.66%), H (6.16%), N (17.13%), O (13.05%)

Molar Mass: 245.282

Atom Count: 33

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	245.116426735
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	YHAHHLXDJPCKMK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	69.27
Topological Polar Surface Area	70.17
Polarizability	25.49
Ring Count	2
Rotatable Bond Count	2

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