1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile

C14H15Cl2N — CID 65401049

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2N/c1-10-4-5-14(7-10,9-17)8-11-2-3-12(15)13(16)6-11/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyLXTHSSRLXAQKNC-UHFFFAOYSA-N
MW268.19 g/mol
LogP4.87
Rot. Bonds2

About 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile

1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile (PubChem CID 65401049) has the molecular formula C14H15Cl2N and a molecular weight of 268.19 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
PubChem CID65401049
Molecular FormulaC14H15Cl2N
Molecular Weight268.19 g/mol
Exact Mass267.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2N/c1-10-4-5-14(7-10,9-17)8-11-2-3-12(15)13(16)6-11/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyLXTHSSRLXAQKNC-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzeneacetonitrile, alpha-butyl-4-chloro-
CID 11041961
Cyclohexyl-(3,4-dichloro-phenyl)-acetonitrile
CID 10084369
Cyclopentyl-(3,4-dichloro-phenyl)-acetonitrile
CID 10244015
1-(4-Chlorophenyl)cyclopentanecarbonitrile
CID 97384
(3,4-Dichlorophenyl)acetonitrile
CID 76690
3,4-Dichlorobenzonitrile
CID 81051
2-(4-Chlorophenyl)pentanenitrile
CID 12343246
Hydrocinnamonitrile, p-chloro-beta-methyl-
CID 3071100
(3,4-Dichlorobenzylidene)malononitrile
CID 219328
2-(4-Chlorophenyl)propiononitrile
CID 102762
Benzeneacetonitrile, alpha-butyl-4-chloro-alpha-(chloromethyl)-
CID 22415364
2-(4-Chlorophenyl)-4-methylpentanenitrile
CID 56604822

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile (CID 65401049) is 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile is CC1CCC(C#N)(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile?
The InChIKey is LXTHSSRLXAQKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N/c1-10-4-5-14(7-10,9-17)8-11-2-3-12(15)13(16)6-11/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile?
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile has a molecular weight of 268.19 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65401049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).