methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate

C14H15BrN2O3 — CID 169194958

IUPACmethyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C1(C)CC1
InChIInChI=1S/C14H15BrN2O3/c1-14(4-5-14)17-11-6-8(12(18)20-3)9(15)7-10(11)16(2)13(17)19/h6-7H,4-5H2,1-3H3
InChIKeyGCCIIXBOMWDKAI-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.40
Rot. Bonds2

About methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate

methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate (PubChem CID 169194958) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate
PubChem CID169194958
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C1(C)CC1
InChIInChI=1S/C14H15BrN2O3/c1-14(4-5-14)17-11-6-8(12(18)20-3)9(15)7-10(11)16(2)13(17)19/h6-7H,4-5H2,1-3H3
InChIKeyGCCIIXBOMWDKAI-UHFFFAOYSA-N
XLogP2.40
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate (CID 169194958) is methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate is COC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C1(C)CC1.
What is the InChIKey of methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate?
The InChIKey is GCCIIXBOMWDKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-14(4-5-14)17-11-6-8(12(18)20-3)9(15)7-10(11)16(2)13(17)19/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate?
methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 169194958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).