5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one

C12H14BrN3O2 — CID 171809546

IUPAC5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2c(N3CCOCC3)cc(Br)cc21
InChIInChI=1S/C12H14BrN3O2/c1-15-9-6-8(13)7-10(11(9)14-12(15)17)16-2-4-18-5-3-16/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyGZENIVVFHTWPJX-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.47
Rot. Bonds1

About 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one

5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one (PubChem CID 171809546) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one
PubChem CID171809546
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2c(N3CCOCC3)cc(Br)cc21
InChIInChI=1S/C12H14BrN3O2/c1-15-9-6-8(13)7-10(11(9)14-12(15)17)16-2-4-18-5-3-16/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyGZENIVVFHTWPJX-UHFFFAOYSA-N
XLogP1.47
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(5-bromo-3-morpholin-4-yl-2-oxo-1-pyridinyl)ethyl carbamate
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one (CID 171809546) is 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2c(N3CCOCC3)cc(Br)cc21.
What is the InChIKey of 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one?
The InChIKey is GZENIVVFHTWPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-15-9-6-8(13)7-10(11(9)14-12(15)17)16-2-4-18-5-3-16/h6-7H,2-5H2,1H3,(H,14,17).
What are the key properties of 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one?
5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one has a molecular weight of 312.17 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-7-morpholin-4-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 171809546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).