3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid

C13H12N2O3 — CID 163906009

IUPAC3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)c2ccccc2)cc(N)c1C(=O)O
InChIInChI=1S/C13H12N2O3/c1-15-10(7-9(14)11(15)13(17)18)12(16)8-5-3-2-4-6-8/h2-7H,14H2,1H3,(H,17,18)
InChIKeyQNYYCBJQRCEPBJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.54
Rot. Bonds3

About 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid

3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 163906009) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid
PubChem CID163906009
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)c2ccccc2)cc(N)c1C(=O)O
InChIInChI=1S/C13H12N2O3/c1-15-10(7-9(14)11(15)13(17)18)12(16)8-5-3-2-4-6-8/h2-7H,14H2,1H3,(H,17,18)
InChIKeyQNYYCBJQRCEPBJ-UHFFFAOYSA-N
XLogP1.54
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-1,5-dimethylpyrazol-3-yl)-phenylmethanone;hydrochloride
CID 117069035
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
5-benzoyl-1-methylpyrrole-3-carbaldehyde
CID 10822468
[2-amino-5-(1-hydroxyethyl)phenyl]-phenylmethanone
CID 154157308
(2-aminophenyl)-phenylmethanone
CID 158207972
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
benzoic acid;methanamine
CID 158244769
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;gold
CID 174931146
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid (CID 163906009) is 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)c2ccccc2)cc(N)c1C(=O)O.
What is the InChIKey of 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is QNYYCBJQRCEPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15-10(7-9(14)11(15)13(17)18)12(16)8-5-3-2-4-6-8/h2-7H,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid?
3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 163906009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).