(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile

C16H11Cl2N — CID 81323269

IUPAC(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
SMILESCc1cc(Cl)cc(/C(Cl)=C(/C#N)c2ccccc2)c1
InChIInChI=1S/C16H11Cl2N/c1-11-7-13(9-14(17)8-11)16(18)15(10-19)12-5-3-2-4-6-12/h2-9H,1H3/b16-15+
InChIKeyKCEQXHJVNIHSCY-FOCLMDBBSA-N
MW288.18 g/mol
LogP5.28
Rot. Bonds2

About (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile

(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile (PubChem CID 81323269) has the molecular formula C16H11Cl2N and a molecular weight of 288.18 g/mol. Its IUPAC name is (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
PubChem CID81323269
Molecular FormulaC16H11Cl2N
Molecular Weight288.18 g/mol
Exact Mass287.03
IUPAC Name(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
SMILESCc1cc(Cl)cc(/C(Cl)=C(/C#N)c2ccccc2)c1
InChIInChI=1S/C16H11Cl2N/c1-11-7-13(9-14(17)8-11)16(18)15(10-19)12-5-3-2-4-6-12/h2-9H,1H3/b16-15+
InChIKeyKCEQXHJVNIHSCY-FOCLMDBBSA-N
XLogP5.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.18
LogP ≤ 55.28
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 (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile (CID 81323269) is (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile is Cc1cc(Cl)cc(/C(Cl)=C(/C#N)c2ccccc2)c1.
What is the InChIKey of (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is KCEQXHJVNIHSCY-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H11Cl2N/c1-11-7-13(9-14(17)8-11)16(18)15(10-19)12-5-3-2-4-6-12/h2-9H,1H3/b16-15+.
What are the key properties of (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile?
(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 288.18 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 81323269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).