2-bromo-1-phenylethanone;toluene

C15H15BrO — CID 142995126

IUPAC2-bromo-1-phenylethanone;toluene
SMILESCc1ccccc1.O=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO.C7H8/c9-6-8(10)7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3
InChIKeyOAOKEEKEEGAJCM-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.26
Rot. Bonds2

About 2-bromo-1-phenylethanone;toluene

2-bromo-1-phenylethanone;toluene (PubChem CID 142995126) has the molecular formula C15H15BrO and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;toluene.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;toluene
PubChem CID142995126
Molecular FormulaC15H15BrO
Molecular Weight291.19 g/mol
Exact Mass290.03
IUPAC Name2-bromo-1-phenylethanone;toluene
SMILESCc1ccccc1.O=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO.C7H8/c9-6-8(10)7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3
InChIKeyOAOKEEKEEGAJCM-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.26
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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;toluene?
The IUPAC name of 2-bromo-1-phenylethanone;toluene (CID 142995126) is 2-bromo-1-phenylethanone;toluene.
What is the SMILES notation for 2-bromo-1-phenylethanone;toluene?
The canonical SMILES for 2-bromo-1-phenylethanone;toluene is Cc1ccccc1.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;toluene?
The InChIKey is OAOKEEKEEGAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C7H8/c9-6-8(10)7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3.
What are the key properties of 2-bromo-1-phenylethanone;toluene?
2-bromo-1-phenylethanone;toluene has a molecular weight of 291.19 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;toluene is sourced from PubChem (CID 142995126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).