5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one

C12H13BrN2O2 — CID 117207901

IUPAC5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Br)cc2n1C1CCCOC1
InChIInChI=1S/C12H13BrN2O2/c13-8-3-4-10-11(6-8)15(12(16)14-10)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyJNZSMXRQTQEOAT-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.44
Rot. Bonds1

About 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one

5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one (PubChem CID 117207901) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
PubChem CID117207901
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Br)cc2n1C1CCCOC1
InChIInChI=1S/C12H13BrN2O2/c13-8-3-4-10-11(6-8)15(12(16)14-10)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyJNZSMXRQTQEOAT-UHFFFAOYSA-N
XLogP2.44
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207162
8-bromo-1-[(3R)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118523352
7-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117206305
7-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117206304
4-hydroxy-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117208712
4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
CID 143429972
5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
CID 113316106
8-bromo-1-[(3R)-oxolan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118502860
3-cyclohexyl-5-fluoro-1H-benzimidazol-2-one
CID 117208462
5-bromo-1-(oxan-3-yl)benzimidazole
CID 118338387
5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
CID 114241137
6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117207172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one (CID 117207901) is 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Br)cc2n1C1CCCOC1.
What is the InChIKey of 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one?
The InChIKey is JNZSMXRQTQEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-8-3-4-10-11(6-8)15(12(16)14-10)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one?
5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one has a molecular weight of 297.15 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).