3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid

C13H14N2O3 — CID 116918248

IUPAC3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid
SMILESCc1nc2cc(C(=O)C(C)C(=O)O)ccc2n1C
InChIInChI=1S/C13H14N2O3/c1-7(13(17)18)12(16)9-4-5-11-10(6-9)14-8(2)15(11)3/h4-7H,1-3H3,(H,17,18)
InChIKeyFRBMUARUAHPBSV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.79
Rot. Bonds3

About 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid

3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 116918248) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid
PubChem CID116918248
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid
SMILESCc1nc2cc(C(=O)C(C)C(=O)O)ccc2n1C
InChIInChI=1S/C13H14N2O3/c1-7(13(17)18)12(16)9-4-5-11-10(6-9)14-8(2)15(11)3/h4-7H,1-3H3,(H,17,18)
InChIKeyFRBMUARUAHPBSV-UHFFFAOYSA-N
XLogP1.79
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 110765787
1-methoxypropan-2-yl 1,2-dimethylbenzimidazole-5-carboxylate
CID 75521574
2-chloro-1-(1,2-dimethylbenzimidazol-5-yl)ethanone
CID 39104493
2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid
CID 116852451
1,2-dimethyl-N-phenylbenzimidazole-5-carboxamide
CID 110765831
3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid
CID 116938084
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
CID 116862122
3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]-2-methylpropanoic acid
CID 129259706
(1,2-dimethylbenzimidazol-5-yl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922620
N,N-dibenzyl-1,2-dimethylbenzimidazole-5-carboxamide
CID 100776245
(1,2-dimethylbenzimidazol-5-yl) hydrogen carbonate
CID 23091994

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid (CID 116918248) is 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid is Cc1nc2cc(C(=O)C(C)C(=O)O)ccc2n1C.
What is the InChIKey of 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is FRBMUARUAHPBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7(13(17)18)12(16)9-4-5-11-10(6-9)14-8(2)15(11)3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid?
3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 116918248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).