1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone

C9H9BrClNO — CID 13355701

IUPAC1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
SMILESCc1cc(C(=O)CBr)cc(Cl)c1N
InChIInChI=1S/C9H9BrClNO/c1-5-2-6(8(13)4-10)3-7(11)9(5)12/h2-3H,4,12H2,1H3
InChIKeyANMQBXKIAXEXFY-UHFFFAOYSA-N
MW262.53 g/mol
LogP2.81
Rot. Bonds2

About 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone

1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone (PubChem CID 13355701) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
PubChem CID13355701
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
SMILESCc1cc(C(=O)CBr)cc(Cl)c1N
InChIInChI=1S/C9H9BrClNO/c1-5-2-6(8(13)4-10)3-7(11)9(5)12/h2-3H,4,12H2,1H3
InChIKeyANMQBXKIAXEXFY-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-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
CID 22076628
2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
CID 171018851
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
1-(2-amino-3-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021726
1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 116609859
1-(4-amino-2,6-dichlorophenyl)-2-bromoethanone
CID 171014015
1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one
CID 116609985
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
2-amino-1-(3-chloro-4-methoxy-5-methylphenyl)ethanone
CID 83835408
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone?
The IUPAC name of 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone (CID 13355701) is 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone?
The canonical SMILES for 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone is Cc1cc(C(=O)CBr)cc(Cl)c1N.
What is the InChIKey of 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone?
The InChIKey is ANMQBXKIAXEXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO/c1-5-2-6(8(13)4-10)3-7(11)9(5)12/h2-3H,4,12H2,1H3.
What are the key properties of 1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone?
1-(4-amino-3-chloro-5-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-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone is sourced from PubChem (CID 13355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).