4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid

C13H12ClNO2 — CID 114603225

IUPAC4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-n2cc(Cl)cc2C(=O)O)cc1C
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-11(5-9(8)2)15-7-10(14)6-12(15)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyOZKLWVDBCZLYPK-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.45
Rot. Bonds2

About 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid

4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603225) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
PubChem CID114603225
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-n2cc(Cl)cc2C(=O)O)cc1C
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-11(5-9(8)2)15-7-10(14)6-12(15)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyOZKLWVDBCZLYPK-UHFFFAOYSA-N
XLogP3.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603586
1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 107577317
4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 114605979
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
CID 114603577
4-chloro-1-(3-chloro-5-fluorophenyl)pyrrole-2-carboxylic acid
CID 107370137
4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
CID 114604478
4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114603671
4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603125
4-chloro-1-(2-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603655
1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid (CID 114603225) is 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid is Cc1ccc(-n2cc(Cl)cc2C(=O)O)cc1C.
What is the InChIKey of 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is OZKLWVDBCZLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-3-4-11(5-9(8)2)15-7-10(14)6-12(15)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid?
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).