methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate

C15H15N3O3 — CID 135182605

IUPACmethyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c(=O)n(C)c3cc(C#N)ccc32)C1
InChIInChI=1S/C15H15N3O3/c1-17-13-5-9(8-16)3-4-12(13)18(15(17)20)11-6-10(7-11)14(19)21-2/h3-5,10-11H,6-7H2,1-2H3
InChIKeyZOGTVEWOPRNKJF-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.34
Rot. Bonds2

About methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate

methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate (PubChem CID 135182605) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate
PubChem CID135182605
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c(=O)n(C)c3cc(C#N)ccc32)C1
InChIInChI=1S/C15H15N3O3/c1-17-13-5-9(8-16)3-4-12(13)18(15(17)20)11-6-10(7-11)14(19)21-2/h3-5,10-11H,6-7H2,1-2H3
InChIKeyZOGTVEWOPRNKJF-UHFFFAOYSA-N
XLogP1.34
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
CID 135182945
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
CID 157099123
methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
CID 99107142
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
CID 18509726
N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176658212
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104848648

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate (CID 135182605) is methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(n2c(=O)n(C)c3cc(C#N)ccc32)C1.
What is the InChIKey of methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate?
The InChIKey is ZOGTVEWOPRNKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-17-13-5-9(8-16)3-4-12(13)18(15(17)20)11-6-10(7-11)14(19)21-2/h3-5,10-11H,6-7H2,1-2H3.
What are the key properties of methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate?
methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 135182605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).