2-(4-bromooxan-2-yl)-1H-benzimidazole

C12H13BrN2O — CID 123293711

IUPAC2-(4-bromooxan-2-yl)-1H-benzimidazole
SMILESBrC1CCOC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C12H13BrN2O/c13-8-5-6-16-11(7-8)12-14-9-3-1-2-4-10(9)15-12/h1-4,8,11H,5-7H2,(H,14,15)
InChIKeyNOKSFYMXKNBIDN-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.18
Rot. Bonds1

About 2-(4-bromooxan-2-yl)-1H-benzimidazole

2-(4-bromooxan-2-yl)-1H-benzimidazole (PubChem CID 123293711) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(4-bromooxan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-bromooxan-2-yl)-1H-benzimidazole
PubChem CID123293711
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-(4-bromooxan-2-yl)-1H-benzimidazole
SMILESBrC1CCOC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C12H13BrN2O/c13-8-5-6-16-11(7-8)12-14-9-3-1-2-4-10(9)15-12/h1-4,8,11H,5-7H2,(H,14,15)
InChIKeyNOKSFYMXKNBIDN-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-3,4-dihydro-2H-pyran-2-yl]-1H-benzimidazole
CID 97302638
2-cyclopenta-2,4-dien-1-yl-1H-benzimidazole
CID 15423365
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683
(1R)-2-(1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 175378525
N-(1H-benzimidazol-2-yl)-3-methyloxolane-2-carboxamide
CID 81448599
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-benzimidazole
CID 11448029
N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1H-benzimidazol-2-amine
CID 154744650
2-[(3S)-piperidin-3-yl]-1H-benzimidazole;dihydrochloride
CID 131870823
4-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116985498
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587171
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromooxan-2-yl)-1H-benzimidazole?
The IUPAC name of 2-(4-bromooxan-2-yl)-1H-benzimidazole (CID 123293711) is 2-(4-bromooxan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-bromooxan-2-yl)-1H-benzimidazole?
The canonical SMILES for 2-(4-bromooxan-2-yl)-1H-benzimidazole is BrC1CCOC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-(4-bromooxan-2-yl)-1H-benzimidazole?
The InChIKey is NOKSFYMXKNBIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-8-5-6-16-11(7-8)12-14-9-3-1-2-4-10(9)15-12/h1-4,8,11H,5-7H2,(H,14,15).
What are the key properties of 2-(4-bromooxan-2-yl)-1H-benzimidazole?
2-(4-bromooxan-2-yl)-1H-benzimidazole has a molecular weight of 281.15 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromooxan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 123293711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).