4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

C12H10ClNO2 — CID 84699102

IUPAC4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C12H10ClNO2/c1-14-7-9(6-11(14)12(15)16)8-2-4-10(13)5-3-8/h2-7H,1H3,(H,15,16)
InChIKeyBHGKODFUEISIPI-UHFFFAOYSA-N
MW235.67 g/mol
LogP3.04
Rot. Bonds2

About 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 84699102) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID84699102
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C12H10ClNO2/c1-14-7-9(6-11(14)12(15)16)8-2-4-10(13)5-3-8/h2-7H,1H3,(H,15,16)
InChIKeyBHGKODFUEISIPI-UHFFFAOYSA-N
XLogP3.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid (CID 84699102) is 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid is Cn1cc(-c2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is BHGKODFUEISIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-14-7-9(6-11(14)12(15)16)8-2-4-10(13)5-3-8/h2-7H,1H3,(H,15,16).
What are the key properties of 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 235.67 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 84699102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).