4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile

4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile

CAS: 339097-02-8

Formula: C7H9ClN2O

SMILES: CN(C)C=C(C#N)C(=O)CCl

IUPAC: 4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile

InChI: InChI=1S/C7H9ClN2O/c1-10(2)5-6(4-9)7(11)3-8/h5H,3H2,1-2H3

Composition: C (48.71%), H (5.26%), Cl (20.54%), N (16.23%), O (9.27%)

Molar Mass: 172.61

Atom Count: 20

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	172.0403406
Formal Charge	0
FSP3	0.43
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	DJJKVSPVOUDFGM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	44.35
Topological Polar Surface Area	44.1
Polarizability	16.32
Ring Count	0
Rotatable Bond Count	3

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<2 Days	339097-02-8		$51.35-$674.07$51.35$63.37$86.31$143.12$225.06$674.07