2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid

C15H18N2O2 — CID 82762995

IUPAC2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(NC2CCCC2(C)C(=O)O)ccc1C#N
InChIInChI=1S/C15H18N2O2/c1-10-8-12(6-5-11(10)9-16)17-13-4-3-7-15(13,2)14(18)19/h5-6,8,13,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyJEZGGCIAMMWLGO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.92
Rot. Bonds3

About 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid

2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82762995) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82762995
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(NC2CCCC2(C)C(=O)O)ccc1C#N
InChIInChI=1S/C15H18N2O2/c1-10-8-12(6-5-11(10)9-16)17-13-4-3-7-15(13,2)14(18)19/h5-6,8,13,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyJEZGGCIAMMWLGO-UHFFFAOYSA-N
XLogP2.92
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid (CID 82762995) is 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid is Cc1cc(NC2CCCC2(C)C(=O)O)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is JEZGGCIAMMWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-8-12(6-5-11(10)9-16)17-13-4-3-7-15(13,2)14(18)19/h5-6,8,13,17H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid?
2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-methylanilino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82762995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).