2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid

C14H12ClNO3 — CID 818781

IUPAC2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H12ClNO3/c1-8-5-10(7-17)9(2)16(8)11-3-4-13(15)12(6-11)14(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeySHUWDTVLRJIUBG-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.26
Rot. Bonds3

About 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid

2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 818781) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID818781
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H12ClNO3/c1-8-5-10(7-17)9(2)16(8)11-3-4-13(15)12(6-11)14(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeySHUWDTVLRJIUBG-UHFFFAOYSA-N
XLogP3.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2739317
2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
2-chloro-5-(1H-pyrrol-1-yl)benzoic acid
CID 771122
2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 776842
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
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 801500
3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
CID 768641
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid (CID 818781) is 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is SHUWDTVLRJIUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-8-5-10(7-17)9(2)16(8)11-3-4-13(15)12(6-11)14(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 277.71 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 818781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).