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

C12H10ClNO2 — CID 4120055

IUPAC1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8H2,(H,15,16)
InChIKeyQXXCWXCCYKEGPX-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.89
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 4120055) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID4120055
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8H2,(H,15,16)
InChIKeyQXXCWXCCYKEGPX-UHFFFAOYSA-N
XLogP2.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.89
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]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid (CID 4120055) is 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is QXXCWXCCYKEGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8H2,(H,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 235.67 g/mol, XLogP of 2.89, 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]pyrrole-2-carboxylic acid is sourced from PubChem (CID 4120055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).