5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid

C12H9NO4 — CID 84726361

IUPAC5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(O)c2)[nH]1
InChIInChI=1S/C12H9NO4/c14-8-3-1-2-7(6-8)11(15)9-4-5-10(13-9)12(16)17/h1-6,13-14H,(H,16,17)
InChIKeyNBQGJVBGIVFMIC-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.65
Rot. Bonds3

About 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid

5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 84726361) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID84726361
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(O)c2)[nH]1
InChIInChI=1S/C12H9NO4/c14-8-3-1-2-7(6-8)11(15)9-4-5-10(13-9)12(16)17/h1-6,13-14H,(H,16,17)
InChIKeyNBQGJVBGIVFMIC-UHFFFAOYSA-N
XLogP1.65
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 84726362
CID 174830791
CID 174830791
CID 66671873
CID 66671873
3-hydroxybenzoic acid;hydrochloride
CID 118389750
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
benzene-1,3-diol;benzoic acid
CID 53446063
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone
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acetic acid;(3-hydroxyphenyl)-[4-(4-hydroxyphenyl)phenyl]methanone
CID 86741070
(3,4-dichlorophenyl)-(3-hydroxyphenyl)methanone
CID 12639783
3-(3-carboxybenzoyl)benzoic acid
CID 754396
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
(3-hydroxyphenyl)-(2-methylphenyl)methanone
CID 68613493

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid (CID 84726361) is 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1ccc(C(=O)c2cccc(O)c2)[nH]1.
What is the InChIKey of 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is NBQGJVBGIVFMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-8-3-1-2-7(6-8)11(15)9-4-5-10(13-9)12(16)17/h1-6,13-14H,(H,16,17).
What are the key properties of 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid?
5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 84726361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).