2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile

C14H17ClN2O2 — CID 62741106

IUPAC2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile
SMILESCOc1cc(OC)c(NC2CCCC2C#N)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-18-13-7-14(19-2)12(6-10(13)15)17-11-5-3-4-9(11)8-16/h6-7,9,11,17H,3-5H2,1-2H3
InChIKeyYCMBWTGVFLTFLH-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.46
Rot. Bonds4

About 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile

2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile (PubChem CID 62741106) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile
PubChem CID62741106
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile
SMILESCOc1cc(OC)c(NC2CCCC2C#N)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-18-13-7-14(19-2)12(6-10(13)15)17-11-5-3-4-9(11)8-16/h6-7,9,11,17H,3-5H2,1-2H3
InChIKeyYCMBWTGVFLTFLH-UHFFFAOYSA-N
XLogP3.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile (CID 62741106) is 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile is COc1cc(OC)c(NC2CCCC2C#N)cc1Cl.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile?
The InChIKey is YCMBWTGVFLTFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-18-13-7-14(19-2)12(6-10(13)15)17-11-5-3-4-9(11)8-16/h6-7,9,11,17H,3-5H2,1-2H3.
What are the key properties of 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile?
2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile has a molecular weight of 280.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 62741106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).