1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile

C15H17Cl2N — CID 107310618

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H17Cl2N/c1-11-4-3-7-15(8-11,10-18)9-12-5-2-6-13(16)14(12)17/h2,5-6,11H,3-4,7-9H2,1H3
InChIKeyZIVJWTDZNAZHPZ-UHFFFAOYSA-N
MW282.21 g/mol
LogP5.26
Rot. Bonds2

About 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile

1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 107310618) has the molecular formula C15H17Cl2N and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID107310618
Molecular FormulaC15H17Cl2N
Molecular Weight282.21 g/mol
Exact Mass281.07
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H17Cl2N/c1-11-4-3-7-15(8-11,10-18)9-12-5-2-6-13(16)14(12)17/h2,5-6,11H,3-4,7-9H2,1H3
InChIKeyZIVJWTDZNAZHPZ-UHFFFAOYSA-N
XLogP5.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.21
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile (CID 107310618) is 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(Cc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is ZIVJWTDZNAZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N/c1-11-4-3-7-15(8-11,10-18)9-12-5-2-6-13(16)14(12)17/h2,5-6,11H,3-4,7-9H2,1H3.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 282.21 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107310618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).