3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile

C16H11ClN2O — CID 67024226

IUPAC3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2O/c17-14-6-4-5-12(9-14)16(20)13(10-18)11-19-15-7-2-1-3-8-15/h1-9,11,19H
InChIKeyXVDYXBLVZPEVSE-UHFFFAOYSA-N
MW282.73 g/mol
LogP4.04
Rot. Bonds4

About 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile

3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile (PubChem CID 67024226) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
PubChem CID67024226
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2O/c17-14-6-4-5-12(9-14)16(20)13(10-18)11-19-15-7-2-1-3-8-15/h1-9,11,19H
InChIKeyXVDYXBLVZPEVSE-UHFFFAOYSA-N
XLogP4.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.04
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

(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
CID 163936740
(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
CID 22302401
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(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)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile (CID 67024226) is 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile is N#CC(=CNc1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile?
The InChIKey is XVDYXBLVZPEVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-14-6-4-5-12(9-14)16(20)13(10-18)11-19-15-7-2-1-3-8-15/h1-9,11,19H.
What are the key properties of 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile?
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile has a molecular weight of 282.73 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 67024226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).