2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

C15H10ClNO2 — CID 912015

IUPAC2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(O)c(O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO2/c16-13-4-2-11(3-5-13)12(9-17)7-10-1-6-14(18)15(19)8-10/h1-8,18-19H
InChIKeyAVEAJLIUFNKMPU-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.82
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (PubChem CID 912015) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
PubChem CID912015
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(O)c(O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO2/c16-13-4-2-11(3-5-13)12(9-17)7-10-1-6-14(18)15(19)8-10/h1-8,18-19H
InChIKeyAVEAJLIUFNKMPU-UHFFFAOYSA-N
XLogP3.82
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
CID 22080485
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
3-(4-chlorophenyl)-2-(3-hydroxyphenyl)prop-2-enenitrile
CID 66746876
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
(E)-2-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201191
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (CID 912015) is 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is N#CC(=Cc1ccc(O)c(O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The InChIKey is AVEAJLIUFNKMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c16-13-4-2-11(3-5-13)12(9-17)7-10-1-6-14(18)15(19)8-10/h1-8,18-19H.
What are the key properties of 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile has a molecular weight of 271.70 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 912015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).