1-(2-amino-5-bromo-4-methylphenyl)ethanone

C9H10BrNO — CID 45098026

IUPAC1-(2-amino-5-bromo-4-methylphenyl)ethanone
SMILESCC(=O)c1cc(Br)c(C)cc1N
InChIInChI=1S/C9H10BrNO/c1-5-3-9(11)7(6(2)12)4-8(5)10/h3-4H,11H2,1-2H3
InChIKeyQLKDROCPSWLPCY-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.54
Rot. Bonds1

About 1-(2-amino-5-bromo-4-methylphenyl)ethanone

1-(2-amino-5-bromo-4-methylphenyl)ethanone (PubChem CID 45098026) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5-bromo-4-methylphenyl)ethanone
PubChem CID45098026
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-(2-amino-5-bromo-4-methylphenyl)ethanone
SMILESCC(=O)c1cc(Br)c(C)cc1N
InChIInChI=1S/C9H10BrNO/c1-5-3-9(11)7(6(2)12)4-8(5)10/h3-4H,11H2,1-2H3
InChIKeyQLKDROCPSWLPCY-UHFFFAOYSA-N
XLogP2.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-4-methylphenyl)ethanone?
The IUPAC name of 1-(2-amino-5-bromo-4-methylphenyl)ethanone (CID 45098026) is 1-(2-amino-5-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(2-amino-5-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 1-(2-amino-5-bromo-4-methylphenyl)ethanone is CC(=O)c1cc(Br)c(C)cc1N.
What is the InChIKey of 1-(2-amino-5-bromo-4-methylphenyl)ethanone?
The InChIKey is QLKDROCPSWLPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-5-3-9(11)7(6(2)12)4-8(5)10/h3-4H,11H2,1-2H3.
What are the key properties of 1-(2-amino-5-bromo-4-methylphenyl)ethanone?
1-(2-amino-5-bromo-4-methylphenyl)ethanone has a molecular weight of 228.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 45098026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).