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

C14H15BrN2O3 — CID 62351836

IUPAC5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)C3CCOC3)c(Br)cc21
InChIInChI=1S/C14H15BrN2O3/c1-16-11-5-9(13(18)8-3-4-20-7-8)10(15)6-12(11)17(2)14(16)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNROUJTLMUNHEBX-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.86
Rot. Bonds2

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

5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one (PubChem CID 62351836) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one
PubChem CID62351836
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)C3CCOC3)c(Br)cc21
InChIInChI=1S/C14H15BrN2O3/c1-16-11-5-9(13(18)8-3-4-20-7-8)10(15)6-12(11)17(2)14(16)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNROUJTLMUNHEBX-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one (CID 62351836) is 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(=O)C3CCOC3)c(Br)cc21.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one?
The InChIKey is NROUJTLMUNHEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-16-11-5-9(13(18)8-3-4-20-7-8)10(15)6-12(11)17(2)14(16)19/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one?
5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one has a molecular weight of 339.19 g/mol, XLogP of 1.86, 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-(oxolane-3-carbonyl)benzimidazol-2-one is sourced from PubChem (CID 62351836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).