N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide

C12H12ClN3O — CID 3759138

IUPACN-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-16(2)8-9(7-14)12(17)15-11-5-3-4-10(13)6-11/h3-6,8H,1-2H3,(H,15,17)
InChIKeyWVSMGGAWGSSPNK-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.25
Rot. Bonds3

About N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide

N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide (PubChem CID 3759138) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
PubChem CID3759138
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-16(2)8-9(7-14)12(17)15-11-5-3-4-10(13)6-11/h3-6,8H,1-2H3,(H,15,17)
InChIKeyWVSMGGAWGSSPNK-UHFFFAOYSA-N
XLogP2.25
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[butyl(methyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860505
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
(Z)-N-(3-chlorophenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
CID 108860346
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-2-cyano-3-(dimethylamino)-N-pyridin-4-ylprop-2-enamide
CID 2799818
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860461
(Z)-3-(2-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920704
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
The IUPAC name of N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide (CID 3759138) is N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide is CN(C)C=C(C#N)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
The InChIKey is WVSMGGAWGSSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16(2)8-9(7-14)12(17)15-11-5-3-4-10(13)6-11/h3-6,8H,1-2H3,(H,15,17).
What are the key properties of N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide has a molecular weight of 249.70 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 3759138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).