(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile

C14H9ClN2O — CID 90666236

IUPAC(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H9ClN2O/c15-12-5-3-10(4-6-12)8-11(9-16)14(18)13-2-1-7-17-13/h1-8,17H/b11-8-
InChIKeyYBOSUGULGWKFKK-FLIBITNWSA-N
MW256.69 g/mol
LogP3.46
Rot. Bonds3

About (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile

(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile (PubChem CID 90666236) has the molecular formula C14H9ClN2O and a molecular weight of 256.69 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
PubChem CID90666236
Molecular FormulaC14H9ClN2O
Molecular Weight256.69 g/mol
Exact Mass256.04
IUPAC Name(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H9ClN2O/c15-12-5-3-10(4-6-12)8-11(9-16)14(18)13-2-1-7-17-13/h1-8,17H/b11-8-
InChIKeyYBOSUGULGWKFKK-FLIBITNWSA-N
XLogP3.46
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
CID 71508881
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2742229
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 21204807
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile (CID 90666236) is (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile is N#C/C(=C/c1ccc(Cl)cc1)C(=O)c1ccc[nH]1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
The InChIKey is YBOSUGULGWKFKK-FLIBITNWSA-N. The full InChI is InChI=1S/C14H9ClN2O/c15-12-5-3-10(4-6-12)8-11(9-16)14(18)13-2-1-7-17-13/h1-8,17H/b11-8-.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile has a molecular weight of 256.69 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 90666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).