1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone

C9H9BrClNO — CID 171022483

IUPAC1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
SMILESCc1ccc(N)c(C(=O)CBr)c1Cl
InChIInChI=1S/C9H9BrClNO/c1-5-2-3-6(12)8(9(5)11)7(13)4-10/h2-3H,4,12H2,1H3
InChIKeyQRJXCVWUEZVCMC-UHFFFAOYSA-N
MW262.53 g/mol
LogP2.81
Rot. Bonds2

About 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone

1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone (PubChem CID 171022483) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
PubChem CID171022483
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
SMILESCc1ccc(N)c(C(=O)CBr)c1Cl
InChIInChI=1S/C9H9BrClNO/c1-5-2-3-6(12)8(9(5)11)7(13)4-10/h2-3H,4,12H2,1H3
InChIKeyQRJXCVWUEZVCMC-UHFFFAOYSA-N
XLogP2.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 171032827
2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
CID 171013874
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
1-(3-amino-2-bromo-6-chlorophenyl)-2-bromoethanone
CID 171012372
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
CID 171018913
1-(4-amino-2,6-dichlorophenyl)-2-bromoethanone
CID 171014015
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
3-chloro-2,4-dimethylaniline
CID 15278607

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone?
The IUPAC name of 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone (CID 171022483) is 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone.
What is the SMILES notation for 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone?
The canonical SMILES for 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone is Cc1ccc(N)c(C(=O)CBr)c1Cl.
What is the InChIKey of 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone?
The InChIKey is QRJXCVWUEZVCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO/c1-5-2-3-6(12)8(9(5)11)7(13)4-10/h2-3H,4,12H2,1H3.
What are the key properties of 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone?
1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone has a molecular weight of 262.53 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone is sourced from PubChem (CID 171022483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).