2,3-dibromo-1-(4-methylphenyl)propan-1-one

C10H10Br2O — CID 130938637

IUPAC2,3-dibromo-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(Br)CBr)cc1
InChIInChI=1S/C10H10Br2O/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,9H,6H2,1H3
InChIKeyPERABOKURNBNKI-UHFFFAOYSA-N
MW306.00 g/mol
LogP3.34
Rot. Bonds3

About 2,3-dibromo-1-(4-methylphenyl)propan-1-one

2,3-dibromo-1-(4-methylphenyl)propan-1-one (PubChem CID 130938637) has the molecular formula C10H10Br2O and a molecular weight of 306.00 g/mol. Its IUPAC name is 2,3-dibromo-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-(4-methylphenyl)propan-1-one
PubChem CID130938637
Molecular FormulaC10H10Br2O
Molecular Weight306.00 g/mol
Exact Mass303.91
IUPAC Name2,3-dibromo-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(Br)CBr)cc1
InChIInChI=1S/C10H10Br2O/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,9H,6H2,1H3
InChIKeyPERABOKURNBNKI-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.00
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-1-(4-methylphenyl)propan-1-one (CID 130938637) is 2,3-dibromo-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(Br)CBr)cc1.
What is the InChIKey of 2,3-dibromo-1-(4-methylphenyl)propan-1-one?
The InChIKey is PERABOKURNBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,9H,6H2,1H3.
What are the key properties of 2,3-dibromo-1-(4-methylphenyl)propan-1-one?
2,3-dibromo-1-(4-methylphenyl)propan-1-one has a molecular weight of 306.00 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 130938637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).