2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone

C10H8Br2N2O — CID 116827124

IUPAC2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(C(=O)C(Br)Br)cc2[nH]1
InChIInChI=1S/C10H8Br2N2O/c1-5-13-7-3-2-6(4-8(7)14-5)9(15)10(11)12/h2-4,10H,1H3,(H,13,14)
InChIKeyZVWOXGSBUOGYRR-UHFFFAOYSA-N
MW332.00 g/mol
LogP3.17
Rot. Bonds2

About 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone

2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone (PubChem CID 116827124) has the molecular formula C10H8Br2N2O and a molecular weight of 332.00 g/mol. Its IUPAC name is 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
PubChem CID116827124
Molecular FormulaC10H8Br2N2O
Molecular Weight332.00 g/mol
Exact Mass329.90
IUPAC Name2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(C(=O)C(Br)Br)cc2[nH]1
InChIInChI=1S/C10H8Br2N2O/c1-5-13-7-3-2-6(4-8(7)14-5)9(15)10(11)12/h2-4,10H,1H3,(H,13,14)
InChIKeyZVWOXGSBUOGYRR-UHFFFAOYSA-N
XLogP3.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.00
LogP ≤ 53.17
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-(methylamino)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 82493358
2-amino-2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 116915401
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
N,2-dimethyl-3H-benzimidazole-5-carbohydrazide
CID 116845661
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 116843263
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
1-(2-methyl-3H-benzimidazole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920882

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The IUPAC name of 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone (CID 116827124) is 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone.
What is the SMILES notation for 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The canonical SMILES for 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone is Cc1nc2ccc(C(=O)C(Br)Br)cc2[nH]1.
What is the InChIKey of 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The InChIKey is ZVWOXGSBUOGYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O/c1-5-13-7-3-2-6(4-8(7)14-5)9(15)10(11)12/h2-4,10H,1H3,(H,13,14).
What are the key properties of 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone has a molecular weight of 332.00 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone is sourced from PubChem (CID 116827124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).