5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one

C15H17BrN2O3 — CID 79755085

IUPAC5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one
SMILESCC1OCCC1C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C15H17BrN2O3/c1-8-9(4-5-21-8)14(19)10-6-12-13(7-11(10)16)18(3)15(20)17(12)2/h6-9H,4-5H2,1-3H3
InChIKeyFLQNTAIJFFEJAK-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.25
Rot. Bonds2

About 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one

5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one (PubChem CID 79755085) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one
PubChem CID79755085
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one
SMILESCC1OCCC1C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C15H17BrN2O3/c1-8-9(4-5-21-8)14(19)10-6-12-13(7-11(10)16)18(3)15(20)17(12)2/h6-9H,4-5H2,1-3H3
InChIKeyFLQNTAIJFFEJAK-UHFFFAOYSA-N
XLogP2.25
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one
CID 62351836
5-bromo-6-[chloro-(2-methyloxolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79755937
(2,5-dibromothiophen-3-yl)-(2-methyloxolan-3-yl)methanone
CID 79758228
(4-bromo-5-methylthiophen-2-yl)-(2-methyloxolan-3-yl)methanone
CID 102826672
(5-fluoro-2-methylphenyl)-(2-methyloxolan-3-yl)methanone
CID 114970634
5-[amino-(2-methyloxolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79759243
(1-methylindol-3-yl)-(2-methyloxolan-3-yl)methanone
CID 79757869
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
(3,4-dibromothiophen-2-yl)-(2-methyloxolan-3-yl)methanone
CID 79759375
5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one
CID 62351309
(2-fluoro-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanone
CID 79759374
(2-fluoro-5-methylphenyl)-(2-methyloxolan-3-yl)methanone
CID 114970867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one (CID 79755085) is 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one is CC1OCCC1C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one?
The InChIKey is FLQNTAIJFFEJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-8-9(4-5-21-8)14(19)10-6-12-13(7-11(10)16)18(3)15(20)17(12)2/h6-9H,4-5H2,1-3H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one?
5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one has a molecular weight of 353.22 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-(2-methyloxolane-3-carbonyl)benzimidazol-2-one is sourced from PubChem (CID 79755085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).