1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one

C9H8BrCl2NO — CID 19876768

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C9H8BrCl2NO/c1-4(10)9(14)5-2-6(11)8(13)7(12)3-5/h2-4H,13H2,1H3
InChIKeyYPEDJONAWHXESP-UHFFFAOYSA-N
MW296.98 g/mol
LogP3.54
Rot. Bonds2

About 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one

1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one (PubChem CID 19876768) has the molecular formula C9H8BrCl2NO and a molecular weight of 296.98 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one
PubChem CID19876768
Molecular FormulaC9H8BrCl2NO
Molecular Weight296.98 g/mol
Exact Mass294.92
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C9H8BrCl2NO/c1-4(10)9(14)5-2-6(11)8(13)7(12)3-5/h2-4H,13H2,1H3
InChIKeyYPEDJONAWHXESP-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.98
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one (CID 19876768) is 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one is CC(Br)C(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one?
The InChIKey is YPEDJONAWHXESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NO/c1-4(10)9(14)5-2-6(11)8(13)7(12)3-5/h2-4H,13H2,1H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one?
1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one has a molecular weight of 296.98 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one is sourced from PubChem (CID 19876768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).