1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid

C13H12ClNO2 — CID 58306626

IUPAC1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(C(=O)O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2/c1-9-2-7-12(13(16)17)15(9)8-10-3-5-11(14)6-4-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyDZHIXTAHLHBQRO-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.20
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid (PubChem CID 58306626) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid
PubChem CID58306626
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(C(=O)O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2/c1-9-2-7-12(13(16)17)15(9)8-10-3-5-11(14)6-4-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyDZHIXTAHLHBQRO-UHFFFAOYSA-N
XLogP3.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid (CID 58306626) is 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid is Cc1ccc(C(=O)O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid?
The InChIKey is DZHIXTAHLHBQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-9-2-7-12(13(16)17)15(9)8-10-3-5-11(14)6-4-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58306626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).