1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile

C14H17ClN2 — CID 79857486

IUPAC1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile
SMILESCC1(C)CCCC1(C#N)Nc1ccccc1Cl
InChIInChI=1S/C14H17ClN2/c1-13(2)8-5-9-14(13,10-16)17-12-7-4-3-6-11(12)15/h3-4,6-7,17H,5,8-9H2,1-2H3
InChIKeyGHDOMVVTYWNXSJ-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.22
Rot. Bonds2

About 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile

1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile (PubChem CID 79857486) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile
PubChem CID79857486
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile
SMILESCC1(C)CCCC1(C#N)Nc1ccccc1Cl
InChIInChI=1S/C14H17ClN2/c1-13(2)8-5-9-14(13,10-16)17-12-7-4-3-6-11(12)15/h3-4,6-7,17H,5,8-9H2,1-2H3
InChIKeyGHDOMVVTYWNXSJ-UHFFFAOYSA-N
XLogP4.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile (CID 79857486) is 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile is CC1(C)CCCC1(C#N)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile?
The InChIKey is GHDOMVVTYWNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-13(2)8-5-9-14(13,10-16)17-12-7-4-3-6-11(12)15/h3-4,6-7,17H,5,8-9H2,1-2H3.
What are the key properties of 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile?
1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79857486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).