3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanenitrile

CAS: 350999-72-3

Formula: C13H13Cl2N3O

SMILES: ClC1=CC=C(C=C1Cl)N1CCN(CC1)C(=O)CC#N

IUPAC: 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanenitrile

InChI: InChI=1S/C13H13Cl2N3O/c14-11-2-1-10(9-12(11)15)17-5-7-18(8-6-17)13(19)3-4-16/h1-2,9H,3,5-8H2

Composition: C (52.37%), H (4.39%), Cl (23.78%), N (14.09%), O (5.37%)

Molar Mass: 298.17

Atom Count: 32

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	297.0435675
Formal Charge	0
FSP3	0.38
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	VHTIPTMYBBZXJQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	75.74
Topological Polar Surface Area	47.34
Polarizability	28.52
Ring Count	2
Rotatable Bond Count	2

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