4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid

C13H13NO3 — CID 11858638

IUPAC4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C13H13NO3/c1-9-8-10(13(16)17)4-5-11(9)12(15)14-6-2-3-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyUOEALFQVRWOEER-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.71
Rot. Bonds2

About 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid

4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid (PubChem CID 11858638) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid
PubChem CID11858638
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C13H13NO3/c1-9-8-10(13(16)17)4-5-11(9)12(15)14-6-2-3-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyUOEALFQVRWOEER-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid
CID 154845518
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
1-(2,4-dimethylbenzoyl)piperidin-4-one
CID 24709834
3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 146143211
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
CID 146143215
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 114412273

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid?
The IUPAC name of 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid (CID 11858638) is 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C(=O)N1CC=CC1.
What is the InChIKey of 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid?
The InChIKey is UOEALFQVRWOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-8-10(13(16)17)4-5-11(9)12(15)14-6-2-3-7-14/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid?
4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid is sourced from PubChem (CID 11858638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).