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

C9H9Br2NO — CID 118813184

IUPAC1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
SMILESNc1cc(C(=O)CCBr)ccc1Br
InChIInChI=1S/C9H9Br2NO/c10-4-3-9(13)6-1-2-7(11)8(12)5-6/h1-2,5H,3-4,12H2
InChIKeyCTFBOOIDQZKBDA-UHFFFAOYSA-N
MW306.99 g/mol
LogP3.00
Rot. Bonds3

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

1-(3-amino-4-bromophenyl)-3-bromopropan-1-one (PubChem CID 118813184) has the molecular formula C9H9Br2NO and a molecular weight of 306.99 g/mol. Its IUPAC name is 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
PubChem CID118813184
Molecular FormulaC9H9Br2NO
Molecular Weight306.99 g/mol
Exact Mass304.91
IUPAC Name1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
SMILESNc1cc(C(=O)CCBr)ccc1Br
InChIInChI=1S/C9H9Br2NO/c10-4-3-9(13)6-1-2-7(11)8(12)5-6/h1-2,5H,3-4,12H2
InChIKeyCTFBOOIDQZKBDA-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.99
LogP ≤ 53.00
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)butan-1-one
CID 130156193
1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
CID 70630073
1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
CID 118801909
2-bromo-5-(3-bromopropanoyl)benzonitrile
CID 118824689
2-amino-5-(3-bromopropanoyl)benzonitrile
CID 118802019
1-(3-aminophenyl)-3-bromopropan-1-one
CID 67069014
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one?
The IUPAC name of 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one (CID 118813184) is 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one.
What is the SMILES notation for 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one?
The canonical SMILES for 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one is Nc1cc(C(=O)CCBr)ccc1Br.
What is the InChIKey of 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one?
The InChIKey is CTFBOOIDQZKBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO/c10-4-3-9(13)6-1-2-7(11)8(12)5-6/h1-2,5H,3-4,12H2.
What are the key properties of 1-(3-amino-4-bromophenyl)-3-bromopropan-1-one?
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one has a molecular weight of 306.99 g/mol, XLogP of 3.00, 3 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)-3-bromopropan-1-one is sourced from PubChem (CID 118813184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).