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

C9H9BrClNO — CID 171022435

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

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

1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone (PubChem CID 171022435) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
PubChem CID171022435
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
SMILESCc1cc(N)c(Cl)c(C(=O)CBr)c1
InChIInChI=1S/C9H9BrClNO/c1-5-2-6(8(13)4-10)9(11)7(12)3-5/h2-3H,4,12H2,1H3
InChIKeyJMOMTBDBQPXBAP-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

ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
2-bromo-1-(2-bromo-3-chloro-5-methylphenyl)ethanone
CID 171032809
1-(5-amino-2-chloro-3-hydroxyphenyl)-2-bromoethanone
CID 171022520
1-(4-amino-2,5-dichlorophenyl)-2-bromoethanone
CID 171013966
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
1-(2-amino-4-bromo-5-chlorophenyl)-2-bromoethanone
CID 171011811
3-bromo-2-chloro-5-methylbenzamide
CID 131538692
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
CID 171022483
1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021855
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone?
The IUPAC name of 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone (CID 171022435) is 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone.
What is the SMILES notation for 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone?
The canonical SMILES for 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone is Cc1cc(N)c(Cl)c(C(=O)CBr)c1.
What is the InChIKey of 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone?
The InChIKey is JMOMTBDBQPXBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO/c1-5-2-6(8(13)4-10)9(11)7(12)3-5/h2-3H,4,12H2,1H3.
What are the key properties of 1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone?
1-(3-amino-2-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-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone is sourced from PubChem (CID 171022435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).