4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid

C13H11NO4 — CID 43340312

IUPAC4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H11NO4/c1-18-11-5-3-2-4-9(11)12(15)8-6-10(13(16)17)14-7-8/h2-7,14H,1H3,(H,16,17)
InChIKeyPBPUMKRQKJBHQM-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.95
Rot. Bonds4

About 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid

4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 43340312) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID43340312
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H11NO4/c1-18-11-5-3-2-4-9(11)12(15)8-6-10(13(16)17)14-7-8/h2-7,14H,1H3,(H,16,17)
InChIKeyPBPUMKRQKJBHQM-UHFFFAOYSA-N
XLogP1.95
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxybenzoyl)-1H-pyrazole-5-carboxylic acid
CID 82374698
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 171483221
(3,4-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722768
methyl 4-(2-fluorobenzoyl)-1H-pyrrole-2-carboxylate
CID 118959001
[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385606
(4,5-dibromo-1H-pyrrol-2-yl)-(2-methoxyphenyl)methanone
CID 121001131
[2-(2-methoxyphenoxy)phenyl]-phenylmethanone
CID 157433245
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
9H-carbazol-3-yl-(2-methoxyphenyl)methanone
CID 175474273

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid (CID 43340312) is 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid is COc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is PBPUMKRQKJBHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-11-5-3-2-4-9(11)12(15)8-6-10(13(16)17)14-7-8/h2-7,14H,1H3,(H,16,17).
What are the key properties of 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43340312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).