bromomethane;2-bromo-1-phenylethanone;ethane

C11H16Br2O — CID 90907138

IUPACbromomethane;2-bromo-1-phenylethanone;ethane
SMILESCBr.CC.O=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO.C2H6.CH3Br/c9-6-8(10)7-4-2-1-3-5-7;2*1-2/h1-5H,6H2;1-2H3;1H3
InChIKeyQKHGLOCPNFSXRM-UHFFFAOYSA-N
MW324.06 g/mol
LogP4.30
Rot. Bonds2

About bromomethane;2-bromo-1-phenylethanone;ethane

bromomethane;2-bromo-1-phenylethanone;ethane (PubChem CID 90907138) has the molecular formula C11H16Br2O and a molecular weight of 324.06 g/mol. Its IUPAC name is bromomethane;2-bromo-1-phenylethanone;ethane.

Molecular Properties

Compound Namebromomethane;2-bromo-1-phenylethanone;ethane
PubChem CID90907138
Molecular FormulaC11H16Br2O
Molecular Weight324.06 g/mol
Exact Mass321.96
IUPAC Namebromomethane;2-bromo-1-phenylethanone;ethane
SMILESCBr.CC.O=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO.C2H6.CH3Br/c9-6-8(10)7-4-2-1-3-5-7;2*1-2/h1-5H,6H2;1-2H3;1H3
InChIKeyQKHGLOCPNFSXRM-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-phenylethanone;hydrochloride
CID 172844250
2-bromo-1-phenylethanone;toluene
CID 142995126
4-(2-bromoacetyl)benzoic acid
CID 2756836
1-phenyl(111C)propan-1-one
CID 11159350
2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174434455
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
benzene;2-hydroxy-1-phenylethanone
CID 174663024
4-(2-bromoacetyl)benzoyl chloride
CID 57372356

Frequently Asked Questions

What is the IUPAC name of bromomethane;2-bromo-1-phenylethanone;ethane?
The IUPAC name of bromomethane;2-bromo-1-phenylethanone;ethane (CID 90907138) is bromomethane;2-bromo-1-phenylethanone;ethane.
What is the SMILES notation for bromomethane;2-bromo-1-phenylethanone;ethane?
The canonical SMILES for bromomethane;2-bromo-1-phenylethanone;ethane is CBr.CC.O=C(CBr)c1ccccc1.
What is the InChIKey of bromomethane;2-bromo-1-phenylethanone;ethane?
The InChIKey is QKHGLOCPNFSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C2H6.CH3Br/c9-6-8(10)7-4-2-1-3-5-7;2*1-2/h1-5H,6H2;1-2H3;1H3.
What are the key properties of bromomethane;2-bromo-1-phenylethanone;ethane?
bromomethane;2-bromo-1-phenylethanone;ethane has a molecular weight of 324.06 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;2-bromo-1-phenylethanone;ethane is sourced from PubChem (CID 90907138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).