6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride

C18H19Cl2N — CID 70549579

IUPAC6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride
SMILESCl.N#CC(CCCCCl)c1ccccc1-c1ccccc1
InChIInChI=1S/C18H18ClN.ClH/c19-13-7-6-10-16(14-20)18-12-5-4-11-17(18)15-8-2-1-3-9-15;/h1-5,8-9,11-12,16H,6-7,10,13H2;1H
InChIKeyCEQNVQRZUBLJDU-UHFFFAOYSA-N
MW320.26 g/mol
LogP5.79
Rot. Bonds6

About 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride

6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride (PubChem CID 70549579) has the molecular formula C18H19Cl2N and a molecular weight of 320.26 g/mol. Its IUPAC name is 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride
PubChem CID70549579
Molecular FormulaC18H19Cl2N
Molecular Weight320.26 g/mol
Exact Mass319.09
IUPAC Name6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride
SMILESCl.N#CC(CCCCCl)c1ccccc1-c1ccccc1
InChIInChI=1S/C18H18ClN.ClH/c19-13-7-6-10-16(14-20)18-12-5-4-11-17(18)15-8-2-1-3-9-15;/h1-5,8-9,11-12,16H,6-7,10,13H2;1H
InChIKeyCEQNVQRZUBLJDU-UHFFFAOYSA-N
XLogP5.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride?
The IUPAC name of 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride (CID 70549579) is 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride.
What is the SMILES notation for 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride?
The canonical SMILES for 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride is Cl.N#CC(CCCCCl)c1ccccc1-c1ccccc1.
What is the InChIKey of 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride?
The InChIKey is CEQNVQRZUBLJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN.ClH/c19-13-7-6-10-16(14-20)18-12-5-4-11-17(18)15-8-2-1-3-9-15;/h1-5,8-9,11-12,16H,6-7,10,13H2;1H.
What are the key properties of 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride?
6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride has a molecular weight of 320.26 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-phenylphenyl)hexanenitrile;hydrochloride is sourced from PubChem (CID 70549579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).