1-(3-amino-2-bromophenyl)-2-chloropropan-1-one

C9H9BrClNO — CID 118826655

IUPAC1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cccc(N)c1Br
InChIInChI=1S/C9H9BrClNO/c1-5(11)9(13)6-3-2-4-7(12)8(6)10/h2-5H,12H2,1H3
InChIKeyXZTBVCPMGXOXGN-UHFFFAOYSA-N
MW262.53 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one

1-(3-amino-2-bromophenyl)-2-chloropropan-1-one (PubChem CID 118826655) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
PubChem CID118826655
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cccc(N)c1Br
InChIInChI=1S/C9H9BrClNO/c1-5(11)9(13)6-3-2-4-7(12)8(6)10/h2-5H,12H2,1H3
InChIKeyXZTBVCPMGXOXGN-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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

methyl 2-bromo-3-(2-chloropropanoyl)benzoate
CID 134648539
2-bromo-3-(2-chloropropanoyl)benzonitrile
CID 131167814
1-(2-amino-3-chlorophenyl)-2-chloropropan-1-one
CID 24894470
1-[3-amino-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118815427
3-amino-2-bromo-N-methylbenzamide
CID 100681188
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
3-amino-N-(2-amino-2-oxoethyl)-2-bromo-N-propan-2-ylbenzamide
CID 113366951
3-amino-2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113484652
3-amino-2-bromo-N-(1-cyclopropylethyl)-N-methylbenzamide
CID 113366949
methyl 2-bromo-6-(2-chloropropanoyl)benzoate
CID 134648658
1-[3-bromo-2-(difluoromethoxy)phenyl]-2-chloropropan-1-one
CID 134625182
1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
CID 131145701

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one?
The IUPAC name of 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one (CID 118826655) is 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one?
The canonical SMILES for 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one is CC(Cl)C(=O)c1cccc(N)c1Br.
What is the InChIKey of 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one?
The InChIKey is XZTBVCPMGXOXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO/c1-5(11)9(13)6-3-2-4-7(12)8(6)10/h2-5H,12H2,1H3.
What are the key properties of 1-(3-amino-2-bromophenyl)-2-chloropropan-1-one?
1-(3-amino-2-bromophenyl)-2-chloropropan-1-one has a molecular weight of 262.53 g/mol, XLogP of 2.84, 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-bromophenyl)-2-chloropropan-1-one is sourced from PubChem (CID 118826655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).