(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile

C16H12ClN — CID 20831746

IUPAC(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1/C(C#N)=C\c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN/c1-12-5-2-3-8-16(12)14(11-18)9-13-6-4-7-15(17)10-13/h2-10H,1H3/b14-9-
InChIKeyQPOPXCYGXDXKCB-ZROIWOOFSA-N
MW253.73 g/mol
LogP4.71
Rot. Bonds2

About (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile

(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile (PubChem CID 20831746) has the molecular formula C16H12ClN and a molecular weight of 253.73 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile
PubChem CID20831746
Molecular FormulaC16H12ClN
Molecular Weight253.73 g/mol
Exact Mass253.07
IUPAC Name(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1/C(C#N)=C\c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN/c1-12-5-2-3-8-16(12)14(11-18)9-13-6-4-7-15(17)10-13/h2-10H,1H3/b14-9-
InChIKeyQPOPXCYGXDXKCB-ZROIWOOFSA-N
XLogP4.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 54.71
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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Related Compounds

(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 67152708
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 39373785
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 39114761
(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 92955754
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(Z)-3-(4-chlorophenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 6073171
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47241717

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile (CID 20831746) is (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile is Cc1ccccc1/C(C#N)=C\c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile?
The InChIKey is QPOPXCYGXDXKCB-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H12ClN/c1-12-5-2-3-8-16(12)14(11-18)9-13-6-4-7-15(17)10-13/h2-10H,1H3/b14-9-.
What are the key properties of (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile?
(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile has a molecular weight of 253.73 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 20831746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).