3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile

C17H14ClN — CID 76922556

IUPAC3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
SMILESCc1ccc(C)c(C(Cl)=C(C#N)c2ccccc2)c1
InChIInChI=1S/C17H14ClN/c1-12-8-9-13(2)15(10-12)17(18)16(11-19)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyQMCFUIUMXBLOQK-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.93
Rot. Bonds2

About 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile

3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile (PubChem CID 76922556) has the molecular formula C17H14ClN and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
PubChem CID76922556
Molecular FormulaC17H14ClN
Molecular Weight267.76 g/mol
Exact Mass267.08
IUPAC Name3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
SMILESCc1ccc(C)c(C(Cl)=C(C#N)c2ccccc2)c1
InChIInChI=1S/C17H14ClN/c1-12-8-9-13(2)15(10-12)17(18)16(11-19)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyQMCFUIUMXBLOQK-UHFFFAOYSA-N
XLogP4.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile (CID 76922556) is 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile is Cc1ccc(C)c(C(Cl)=C(C#N)c2ccccc2)c1.
What is the InChIKey of 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is QMCFUIUMXBLOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN/c1-12-8-9-13(2)15(10-12)17(18)16(11-19)14-6-4-3-5-7-14/h3-10H,1-2H3.
What are the key properties of 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile?
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 267.76 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76922556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).