4-(1H-pyrrole-2-carbonyl)benzoic acid

C12H9NO3 — CID 86245125

IUPAC4-(1H-pyrrole-2-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C12H9NO3/c14-11(10-2-1-7-13-10)8-3-5-9(6-4-8)12(15)16/h1-7,13H,(H,15,16)
InChIKeyAHEZIKRDNPRDGK-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.94
Rot. Bonds3

About 4-(1H-pyrrole-2-carbonyl)benzoic acid

4-(1H-pyrrole-2-carbonyl)benzoic acid (PubChem CID 86245125) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(1H-pyrrole-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-pyrrole-2-carbonyl)benzoic acid
PubChem CID86245125
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name4-(1H-pyrrole-2-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C12H9NO3/c14-11(10-2-1-7-13-10)8-3-5-9(6-4-8)12(15)16/h1-7,13H,(H,15,16)
InChIKeyAHEZIKRDNPRDGK-UHFFFAOYSA-N
XLogP1.94
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
naphthalen-2-yl(1H-pyrrol-2-yl)methanone
CID 63749786
(6-chloro-3-pyridinyl)-(1H-pyrrol-2-yl)methanone
CID 130528741
(3-chloro-4-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82874621
(4-amino-3-chlorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82786984
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
CID 63750334
(2,6-dihydroxyphenyl)-(1H-pyrrol-2-yl)methanone
CID 10198128
ethane;1H-pyrrol-2-yl-(2,4,6-trideuterio-3,5-dimethylphenyl)methanone
CID 90696164
terephthalic acid
CID 160582437
(6-methoxy-3-pyridinyl)-(1H-pyrrol-2-yl)methanone
CID 130594883
dipotassium;4-(4-carboxybenzoyl)benzoic acid;hydride
CID 175423080
2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
CID 139244757

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrole-2-carbonyl)benzoic acid?
The IUPAC name of 4-(1H-pyrrole-2-carbonyl)benzoic acid (CID 86245125) is 4-(1H-pyrrole-2-carbonyl)benzoic acid.
What is the SMILES notation for 4-(1H-pyrrole-2-carbonyl)benzoic acid?
The canonical SMILES for 4-(1H-pyrrole-2-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)c2ccc[nH]2)cc1.
What is the InChIKey of 4-(1H-pyrrole-2-carbonyl)benzoic acid?
The InChIKey is AHEZIKRDNPRDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(10-2-1-7-13-10)8-3-5-9(6-4-8)12(15)16/h1-7,13H,(H,15,16).
What are the key properties of 4-(1H-pyrrole-2-carbonyl)benzoic acid?
4-(1H-pyrrole-2-carbonyl)benzoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrole-2-carbonyl)benzoic acid is sourced from PubChem (CID 86245125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).