methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate

C12H12N2O3 — CID 83415039

IUPACmethyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CC1
InChIInChI=1S/C12H12N2O3/c1-17-11(15)7-2-5-10-9(6-7)13-12(16)14(10)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,13,16)
InChIKeyNFESLXRKRBUKIO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.45
Rot. Bonds2

About methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate

methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 83415039) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID83415039
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CC1
InChIInChI=1S/C12H12N2O3/c1-17-11(15)7-2-5-10-9(6-7)13-12(16)14(10)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,13,16)
InChIKeyNFESLXRKRBUKIO-UHFFFAOYSA-N
XLogP1.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-6-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 117365069
(3-methyloxetan-3-yl)methyl 1-cyclopentyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 95905270
3-cyclopropyl-6-ethyl-1H-benzimidazol-2-one
CID 67559926
N,1-dicyclohexyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 3232123
1-(1-cyclopropyl-2-oxo-3H-benzimidazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 136552219
methyl 1-cyclopentyl-2-(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)benzimidazole-5-carboxylate
CID 102406174
(2R)-2-[(1-cyclopentyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 119368330
3-cyclopropyl-6-(hydroxymethyl)-1H-benzimidazol-2-one
CID 84672284
3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
CID 117207061
2-[(1-cyclopentyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]-3-methylpentanoic acid
CID 119212122
1-[4-(benzylamino)cyclohexyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 22558089
1-cyclopentyl-N-(cyclopropylmethyl)-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 71880640

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate (CID 83415039) is methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CC1.
What is the InChIKey of methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is NFESLXRKRBUKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-11(15)7-2-5-10-9(6-7)13-12(16)14(10)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,13,16).
What are the key properties of methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate?
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 83415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).