1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one

C10H11BrClNO — CID 131054446

IUPAC1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(N)cc(CBr)c1
InChIInChI=1S/C10H11BrClNO/c1-6(14)10(12)8-2-7(5-11)3-9(13)4-8/h2-4,10H,5,13H2,1H3
InChIKeySKXQGMAHAZOITL-UHFFFAOYSA-N
MW276.56 g/mol
LogP3.03
Rot. Bonds3

About 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one

1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one (PubChem CID 131054446) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one
PubChem CID131054446
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(N)cc(CBr)c1
InChIInChI=1S/C10H11BrClNO/c1-6(14)10(12)8-2-7(5-11)3-9(13)4-8/h2-4,10H,5,13H2,1H3
InChIKeySKXQGMAHAZOITL-UHFFFAOYSA-N
XLogP3.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.03
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-chloro-1-(3,5-diaminophenyl)propan-2-one
CID 131191279
1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118854842
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418
1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
CID 118832362
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
CID 118815436
1-[3-amino-5-(bromomethyl)phenyl]propan-1-one
CID 130839562
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one
CID 131402143
1-chloro-1-(4-chloro-3-ethylphenyl)propan-2-one
CID 131057719

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one (CID 131054446) is 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cc(N)cc(CBr)c1.
What is the InChIKey of 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one?
The InChIKey is SKXQGMAHAZOITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c1-6(14)10(12)8-2-7(5-11)3-9(13)4-8/h2-4,10H,5,13H2,1H3.
What are the key properties of 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one?
1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one has a molecular weight of 276.56 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 131054446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).