2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid

C12H14N2O3 — CID 112603089

IUPAC2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)OCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-7(2)17-6-11-13-9-4-3-8(12(15)16)5-10(9)14-11/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIHEVBRCQOGRILI-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.19
Rot. Bonds4

About 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid

2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 112603089) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID112603089
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)OCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-7(2)17-6-11-13-9-4-3-8(12(15)16)5-10(9)14-11/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIHEVBRCQOGRILI-UHFFFAOYSA-N
XLogP2.19
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
2-(propan-2-yloxymethyl)-3H-benzimidazol-5-amine
CID 112602881
6-bromo-2-(propan-2-yloxymethyl)-1H-benzimidazole
CID 112603042
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-[(2,4-dichlorophenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 24812205
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid (CID 112603089) is 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid is CC(C)OCc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is IHEVBRCQOGRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)17-6-11-13-9-4-3-8(12(15)16)5-10(9)14-11/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid?
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 112603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).