tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate

C13H16N2O3 — CID 154029435

IUPACtert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)n(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-10-8-6-5-7-9(10)14(4)11(15)16/h5-8H,1-4H3
InChIKeyMFBXRRHYNWSEMH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.12
Rot. Bonds

About tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate

tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 154029435) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
PubChem CID154029435
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nametert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)n(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-10-8-6-5-7-9(10)14(4)11(15)16/h5-8H,1-4H3
InChIKeyMFBXRRHYNWSEMH-UHFFFAOYSA-N
XLogP2.12
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate
CID 146172706
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
CID 54078336
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate
CID 167524421
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate
CID 146172944
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate (CID 154029435) is tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate is Cn1c(=O)n(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is MFBXRRHYNWSEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-10-8-6-5-7-9(10)14(4)11(15)16/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate?
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 154029435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).