2,3-dimethyl-5-pyrrol-1-ylbenzoic acid

C13H13NO2 — CID 63019835

IUPAC2,3-dimethyl-5-pyrrol-1-ylbenzoic acid
SMILESCc1cc(-n2cccc2)cc(C(=O)O)c1C
InChIInChI=1S/C13H13NO2/c1-9-7-11(14-5-3-4-6-14)8-12(10(9)2)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyLDDSEVYLTWKDBA-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.79
Rot. Bonds2

About 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid

2,3-dimethyl-5-pyrrol-1-ylbenzoic acid (PubChem CID 63019835) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-pyrrol-1-ylbenzoic acid
PubChem CID63019835
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2,3-dimethyl-5-pyrrol-1-ylbenzoic acid
SMILESCc1cc(-n2cccc2)cc(C(=O)O)c1C
InChIInChI=1S/C13H13NO2/c1-9-7-11(14-5-3-4-6-14)8-12(10(9)2)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyLDDSEVYLTWKDBA-UHFFFAOYSA-N
XLogP2.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid
CID 79695599
2,3-dimethyl-5-morpholin-4-ylbenzoic acid
CID 79694761
5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
CID 113427862
2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid
CID 79694660
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid
CID 117284531
2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 141122727
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide
CID 174337112
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid?
The IUPAC name of 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid (CID 63019835) is 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid is Cc1cc(-n2cccc2)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid?
The InChIKey is LDDSEVYLTWKDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-7-11(14-5-3-4-6-14)8-12(10(9)2)13(15)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid?
2,3-dimethyl-5-pyrrol-1-ylbenzoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 63019835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).