3-(6-chloropyridin-3-yl)-3-oxopropanenitrile

3-(6-chloropyridin-3-yl)-3-oxopropanenitrile

CAS: 314267-78-2

Formula: C8H5ClN2O

SMILES: ClC1=NC=C(C=C1)C(=O)CC#N

IUPAC: 3-(6-chloropyridin-3-yl)-3-oxopropanenitrile

InChI: InChI=1S/C8H5ClN2O/c9-8-2-1-6(5-11-8)7(12)3-4-10/h1-2,5H,3H2

Composition: C (53.21%), H (2.79%), Cl (19.63%), N (15.51%), O (8.86%)

Molar Mass: 180.59

Atom Count: 17

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	180.0090405
Formal Charge	0
FSP3	0.12
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	MYDXNTWVXGABPR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.49
Topological Polar Surface Area	53.75
Polarizability	16.84
Ring Count	1
Rotatable Bond Count	2

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