1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one

C10H11BrClNO — CID 70630073

IUPAC1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
SMILESNc1cc(C(=O)CCCCl)ccc1Br
InChIInChI=1S/C10H11BrClNO/c11-8-4-3-7(6-9(8)13)10(14)2-1-5-12/h3-4,6H,1-2,5,13H2
InChIKeyMTTDCEMBWLLHHG-UHFFFAOYSA-N
MW276.56 g/mol
LogP3.23
Rot. Bonds4

About 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one

1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one (PubChem CID 70630073) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
PubChem CID70630073
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
SMILESNc1cc(C(=O)CCCCl)ccc1Br
InChIInChI=1S/C10H11BrClNO/c11-8-4-3-7(6-9(8)13)10(14)2-1-5-12/h3-4,6H,1-2,5,13H2
InChIKeyMTTDCEMBWLLHHG-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.23
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

1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
1-(3-amino-4-bromophenyl)butan-1-one
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1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
CID 22340582
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one?
The IUPAC name of 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one (CID 70630073) is 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one.
What is the SMILES notation for 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one?
The canonical SMILES for 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one is Nc1cc(C(=O)CCCCl)ccc1Br.
What is the InChIKey of 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one?
The InChIKey is MTTDCEMBWLLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c11-8-4-3-7(6-9(8)13)10(14)2-1-5-12/h3-4,6H,1-2,5,13H2.
What are the key properties of 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one?
1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one has a molecular weight of 276.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one is sourced from PubChem (CID 70630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).