6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole

C12H13BrN2O — CID 70141450

IUPAC6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole
SMILESBrc1ccc2nc([C@H]3CCCOC3)[nH]c2c1
InChIInChI=1S/C12H13BrN2O/c13-9-3-4-10-11(6-9)15-12(14-10)8-2-1-5-16-7-8/h3-4,6,8H,1-2,5,7H2,(H,14,15)/t8-/m0/s1
InChIKeyPPTGOZRSGZRPSW-QMMMGPOBSA-N
MW281.15 g/mol
LogP3.22
Rot. Bonds1

About 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole

6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole (PubChem CID 70141450) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole
PubChem CID70141450
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole
SMILESBrc1ccc2nc([C@H]3CCCOC3)[nH]c2c1
InChIInChI=1S/C12H13BrN2O/c13-9-3-4-10-11(6-9)15-12(14-10)8-2-1-5-16-7-8/h3-4,6,8H,1-2,5,7H2,(H,14,15)/t8-/m0/s1
InChIKeyPPTGOZRSGZRPSW-QMMMGPOBSA-N
XLogP3.22
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(oxan-3-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 55151063
6-methyl-2-(oxolan-3-yl)-1H-benzimidazole
CID 61311575
4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
CID 71765193
6-bromo-2-(2-methylcyclopentyl)-1H-benzimidazole
CID 107180157
2-(oxan-3-yl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821401
6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole
CID 143479470
6-bromo-2-(4-butylcyclohexyl)-1H-benzimidazole
CID 64722722
6-bromo-2-(5-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 144634253
1-(2-cyclopropyl-3H-benzimidazol-5-yl)cyclopentan-1-amine
CID 117355779
5-methoxy-2-(oxan-3-yl)-1H-imidazo[4,5-b]pyridine
CID 65484248
[2-(oxan-3-yl)-1H-benzimidazol-4-yl]methanamine
CID 104721251
4-cyclopentyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136964441

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole (CID 70141450) is 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole is Brc1ccc2nc([C@H]3CCCOC3)[nH]c2c1.
What is the InChIKey of 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole?
The InChIKey is PPTGOZRSGZRPSW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-9-3-4-10-11(6-9)15-12(14-10)8-2-1-5-16-7-8/h3-4,6,8H,1-2,5,7H2,(H,14,15)/t8-/m0/s1.
What are the key properties of 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole?
6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole has a molecular weight of 281.15 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole is sourced from PubChem (CID 70141450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).