3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid

C12H13NO2 — CID 105455118

IUPAC3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid
SMILESCN1CC=C(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C12H13NO2/c1-13-6-5-11(8-13)9-3-2-4-10(7-9)12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKeyZNBZBLQMHFZFHU-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.71
Rot. Bonds2

About 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid

3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid (PubChem CID 105455118) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid
PubChem CID105455118
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid
SMILESCN1CC=C(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C12H13NO2/c1-13-6-5-11(8-13)9-3-2-4-10(7-9)12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKeyZNBZBLQMHFZFHU-UHFFFAOYSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(6-carbamoyl-2-pyridinyl)benzoic acid
CID 102340613
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-methylbenzoic acid;1-methylpiperazine
CID 174580798
3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926892
3-methylbenzoic acid
CID 7418
benzoic acid;1,4-dimethylpiperazine
CID 166460840
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid?
The IUPAC name of 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid (CID 105455118) is 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid.
What is the SMILES notation for 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid?
The canonical SMILES for 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid is CN1CC=C(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid?
The InChIKey is ZNBZBLQMHFZFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-13-6-5-11(8-13)9-3-2-4-10(7-9)12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15).
What are the key properties of 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid?
3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid has a molecular weight of 203.24 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 3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid is sourced from PubChem (CID 105455118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).