methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate

C12H12N2O2 — CID 116964016

IUPACmethyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C12H12N2O2/c1-16-11(15)12(4-5-12)8-2-3-9-10(6-8)14-7-13-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyWZBQMEOXMIFCDM-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.77
Rot. Bonds2

About methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate

methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate (PubChem CID 116964016) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate
PubChem CID116964016
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C12H12N2O2/c1-16-11(15)12(4-5-12)8-2-3-9-10(6-8)14-7-13-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyWZBQMEOXMIFCDM-UHFFFAOYSA-N
XLogP1.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3H-benzimidazol-5-yl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 70096005
1-(3H-benzimidazol-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83711577
N-(3H-benzimidazol-5-yl)-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 110438956
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912
2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid
CID 67468996
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-[3-(2-hydroxyethyl)-1H-indol-5-yl]cyclopropane-1-carboxylate
CID 135263211
methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate
CID 98207637
3-(3H-benzimidazol-5-yl)oxetan-3-amine
CID 116872687
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
[1-(3H-benzimidazol-5-yl)cyclobutyl]methanamine
CID 82607892

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate (CID 116964016) is methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is WZBQMEOXMIFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-11(15)12(4-5-12)8-2-3-9-10(6-8)14-7-13-9/h2-3,6-7H,4-5H2,1H3,(H,13,14).
What are the key properties of methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate?
methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116964016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).