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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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).