(Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile

C13H13Cl2N — CID 90666232

IUPAC(Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile
SMILESCCCC/C=C(\C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N/c1-2-3-4-5-11(9-16)10-6-7-12(14)13(15)8-10/h5-8H,2-4H2,1H3/b11-5+
InChIKeyIUZVLSQCTYSBLQ-VZUCSPMQSA-N
MW254.16 g/mol
LogP5.09
Rot. Bonds4

About (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile

(Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile (PubChem CID 90666232) has the molecular formula C13H13Cl2N and a molecular weight of 254.16 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile
PubChem CID90666232
Molecular FormulaC13H13Cl2N
Molecular Weight254.16 g/mol
Exact Mass253.04
IUPAC Name(Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile
SMILESCCCC/C=C(\C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N/c1-2-3-4-5-11(9-16)10-6-7-12(14)13(15)8-10/h5-8H,2-4H2,1H3/b11-5+
InChIKeyIUZVLSQCTYSBLQ-VZUCSPMQSA-N
XLogP5.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.16
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile (CID 90666232) is (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile is CCCC/C=C(\C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile?
The InChIKey is IUZVLSQCTYSBLQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H13Cl2N/c1-2-3-4-5-11(9-16)10-6-7-12(14)13(15)8-10/h5-8H,2-4H2,1H3/b11-5+.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile?
(Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile has a molecular weight of 254.16 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dichlorophenyl)hept-2-enenitrile is sourced from PubChem (CID 90666232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).