1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C13H11Cl2NO2 — CID 16768995

IUPAC1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2NO2/c1-7-5-10(13(17)18)8(2)16(7)12-4-3-9(14)6-11(12)15/h3-6H,1-2H3,(H,17,18)
InChIKeyFHHPKNQNAYNDTI-UHFFFAOYSA-N
MW284.14 g/mol
LogP4.10
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 16768995) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID16768995
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2NO2/c1-7-5-10(13(17)18)8(2)16(7)12-4-3-9(14)6-11(12)15/h3-6H,1-2H3,(H,17,18)
InChIKeyFHHPKNQNAYNDTI-UHFFFAOYSA-N
XLogP4.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2739317
2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 776842
2-chloro-5-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 818781
Benzoic acid, 4-chloro-3-(2,5-dimethylpyrrol-1-yl)-
CID 213323
1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228326
5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 767153
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
ethyl 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2741222
1-(3,5-Dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 2739332
1-(2,3-Dichlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16769584
2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carboxylic acid
CID 292958

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 16768995) is 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is FHHPKNQNAYNDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-7-5-10(13(17)18)8(2)16(7)12-4-3-9(14)6-11(12)15/h3-6H,1-2H3,(H,17,18).
What are the key properties of 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 284.14 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 16768995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).