4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid

C16H19ClN2O2 — CID 115472319

IUPAC4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccc(Cl)cc2n1C1CC1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,9-15(20)21)8-14-18-12-6-3-10(17)7-13(12)19(14)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,20,21)
InChIKeyHZKHDQAHLVJZRC-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.07
Rot. Bonds5

About 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid

4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 115472319) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID115472319
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccc(Cl)cc2n1C1CC1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,9-15(20)21)8-14-18-12-6-3-10(17)7-13(12)19(14)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,20,21)
InChIKeyHZKHDQAHLVJZRC-UHFFFAOYSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-(chloromethyl)-1-cyclopentylbenzimidazole
CID 115470830
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231
1-amino-3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)-2-methylpropan-2-ol
CID 66003739
6-chloro-2-(chloromethyl)-1-(3-methylcyclopentyl)benzimidazole
CID 114548595
1-cyclopropyl-2-(2,2-dimethylpropyl)benzimidazole-5-carboxylic acid
CID 82488600
6-chloro-1-cyclopropyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 115473348
2-[(6-chloro-1-cyclopropylbenzimidazol-2-yl)methyl]butan-1-amine
CID 115473342
2-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)acetic acid
CID 55067796
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
2-ethyl-3-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82769955
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999
2-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 115473334

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid (CID 115472319) is 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2ccc(Cl)cc2n1C1CC1.
What is the InChIKey of 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is HZKHDQAHLVJZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2,9-15(20)21)8-14-18-12-6-3-10(17)7-13(12)19(14)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 306.79 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115472319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).