3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid

C12H10ClNO3 — CID 79324952

IUPAC3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2cc[nH]c2C(=O)O)cc1Cl
InChIInChI=1S/C12H10ClNO3/c1-17-10-3-2-7(6-9(10)13)8-4-5-14-11(8)12(15)16/h2-6,14H,1H3,(H,15,16)
InChIKeyLBCLKXKRWLGZLR-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.04
Rot. Bonds3

About 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid

3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79324952) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID79324952
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2cc[nH]c2C(=O)O)cc1Cl
InChIInChI=1S/C12H10ClNO3/c1-17-10-3-2-7(6-9(10)13)8-4-5-14-11(8)12(15)16/h2-6,14H,1H3,(H,15,16)
InChIKeyLBCLKXKRWLGZLR-UHFFFAOYSA-N
XLogP3.04
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
3-(2-chloro-6-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 104819089
3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324954
3-(2-methoxy-5-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390676
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390669
2-(3-chloro-4-methoxyphenyl)-5-fluorobenzoic acid
CID 53211241
2-bromo-5-(3-chloro-4-methoxyphenyl)benzoic acid
CID 114026544
6-(3-chloro-4-methoxyphenyl)-2-ethylpyrimidine-4-carboxylic acid
CID 163905465
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
3-(3-chloro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 162653267
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 79324952) is 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid is COc1ccc(-c2cc[nH]c2C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LBCLKXKRWLGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-17-10-3-2-7(6-9(10)13)8-4-5-14-11(8)12(15)16/h2-6,14H,1H3,(H,15,16).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).