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

C13H15ClN2O2 — CID 84640275

IUPAC3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClN2O2/c1-13(2,12(17)18)7-11-15-9-6-8(14)4-5-10(9)16(11)3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyBPOXUZRTNBMLBV-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.88
Rot. Bonds3

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

3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 84640275) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID84640275
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClN2O2/c1-13(2,12(17)18)7-11-15-9-6-8(14)4-5-10(9)16(11)3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyBPOXUZRTNBMLBV-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128861
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
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]propanamide
CID 166226192
3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84642739
3-(5-chloro-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 79872192
2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 71308073
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014
5-chloro-1-ethylbenzimidazole-2-carboxylic acid
CID 130659632
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999
2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47045896
5-chloro-1-methyl-2-(phenoxymethyl)benzimidazole
CID 46310360

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid (CID 84640275) is 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid is Cn1c(CC(C)(C)C(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BPOXUZRTNBMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(2,12(17)18)7-11-15-9-6-8(14)4-5-10(9)16(11)3/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid?
3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 266.73 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 84640275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).