6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole

C13H15BrN2O — CID 104574556

IUPAC6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(C3CCCCO3)nc12
InChIInChI=1S/C13H15BrN2O/c1-8-6-9(14)7-10-12(8)16-13(15-10)11-4-2-3-5-17-11/h6-7,11H,2-5H2,1H3,(H,15,16)
InChIKeyJMDKABYYWYSVLI-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.88
Rot. Bonds1

About 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole

6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole (PubChem CID 104574556) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole
PubChem CID104574556
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(C3CCCCO3)nc12
InChIInChI=1S/C13H15BrN2O/c1-8-6-9(14)7-10-12(8)16-13(15-10)11-4-2-3-5-17-11/h6-7,11H,2-5H2,1H3,(H,15,16)
InChIKeyJMDKABYYWYSVLI-UHFFFAOYSA-N
XLogP3.88
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole
CID 104574623
[2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)cyclopentyl]methanamine
CID 113428423
4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
CID 123952783
[6-chloro-2-(oxan-2-yl)-1H-benzimidazol-4-yl]methanamine
CID 123795026
2-(oxan-2-yl)-1H-benzimidazol-4-amine
CID 63694577
6-bromo-4-methyl-2-(2,4,5-trimethyloxolan-3-yl)-1H-benzimidazole
CID 104574521
5,6-dimethoxy-2-(oxan-2-yl)-1H-benzimidazole
CID 62214074
2-cycloheptyl-4,6-dimethyl-1H-benzimidazole
CID 82946449
1-[4-chloro-2-(oxan-2-yl)-1H-benzimidazol-5-yl]-N-methylmethanamine
CID 123516619
7-methyl-2-(oxan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 63722483
2-(7-bicyclo[4.1.0]heptanyl)-4,6-dimethyl-1H-benzimidazole
CID 82947137
6-chloro-1H-imidazo[4,5-c]pyridine-4-carbonitrile;6-chloro-2-(oxan-2-yl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 159402120

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole?
The IUPAC name of 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole (CID 104574556) is 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole is Cc1cc(Br)cc2[nH]c(C3CCCCO3)nc12.
What is the InChIKey of 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole?
The InChIKey is JMDKABYYWYSVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-8-6-9(14)7-10-12(8)16-13(15-10)11-4-2-3-5-17-11/h6-7,11H,2-5H2,1H3,(H,15,16).
What are the key properties of 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole?
6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole has a molecular weight of 295.18 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 104574556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).