methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate

C13H16N2O2 — CID 116927586

IUPACmethyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H16N2O2/c1-13(2,12(16)17-3)7-9-4-5-10-11(6-9)15-8-14-10/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyOIICHSCQYXJJRW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate

methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 116927586) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
PubChem CID116927586
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H16N2O2/c1-13(2,12(16)17-3)7-9-4-5-10-11(6-9)15-8-14-10/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyOIICHSCQYXJJRW-UHFFFAOYSA-N
XLogP2.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58236536
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methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
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methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate
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methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate
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4-(3H-benzimidazol-5-yl)butan-2-one
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2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
N-(3H-benzimidazol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165772
N-[2-(3H-benzimidazol-5-yl)ethyl]-3,3-dimethylbutanamide
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CID 115218303

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate (CID 116927586) is methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate?
The InChIKey is OIICHSCQYXJJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,12(16)17-3)7-9-4-5-10-11(6-9)15-8-14-10/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate?
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 116927586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).