3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid

C11H11ClN2O4 — CID 54772628

IUPAC3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid
SMILESCn1c(C(O)C(O)C(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClN2O4/c1-14-7-3-2-5(12)4-6(7)13-10(14)8(15)9(16)11(17)18/h2-4,8-9,15-16H,1H3,(H,17,18)
InChIKeyQGJGOQSRWBDUMI-UHFFFAOYSA-N
MW270.67 g/mol
LogP0.71
Rot. Bonds3

About 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid

3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid (PubChem CID 54772628) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid
PubChem CID54772628
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid
SMILESCn1c(C(O)C(O)C(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClN2O4/c1-14-7-3-2-5(12)4-6(7)13-10(14)8(15)9(16)11(17)18/h2-4,8-9,15-16H,1H3,(H,17,18)
InChIKeyQGJGOQSRWBDUMI-UHFFFAOYSA-N
XLogP0.71
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-1-methylbenzimidazol-2-yl)-phenylmethanamine
CID 54920059
methyl 2-(5-chloro-1-methylbenzimidazol-2-yl)-2-cyclopentylacetate
CID 115926131
1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 2-methylpyrazole-3-carboxylate
CID 154749911
2-[5-chloro-2-[1-(dimethylamino)ethyl]benzimidazol-1-yl]propanoic acid
CID 82311050
[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 97021605
2-(5-chloro-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072026
3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84640275
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]propanamide
CID 166226192
6-chloro-3-methylimidazo[1,2-a]benzimidazole-2-carboxylic acid
CID 84633575
1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559494
2-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]acetic acid
CID 119906378
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid (CID 54772628) is 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid is Cn1c(C(O)C(O)C(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The InChIKey is QGJGOQSRWBDUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-14-7-3-2-5(12)4-6(7)13-10(14)8(15)9(16)11(17)18/h2-4,8-9,15-16H,1H3,(H,17,18).
What are the key properties of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid has a molecular weight of 270.67 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 54772628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).