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

C9H9Br2NO — CID 118824415

IUPAC1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
SMILESNc1c(Br)cccc1C(=O)CCBr
InChIInChI=1S/C9H9Br2NO/c10-5-4-8(13)6-2-1-3-7(11)9(6)12/h1-3H,4-5,12H2
InChIKeyOUJQJWNAAJVOCH-UHFFFAOYSA-N
MW306.99 g/mol
LogP3.00
Rot. Bonds3

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

1-(2-amino-3-bromophenyl)-3-bromopropan-1-one (PubChem CID 118824415) has the molecular formula C9H9Br2NO and a molecular weight of 306.99 g/mol. Its IUPAC name is 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one.

Molecular Properties

Compound Name1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
PubChem CID118824415
Molecular FormulaC9H9Br2NO
Molecular Weight306.99 g/mol
Exact Mass304.91
IUPAC Name1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
SMILESNc1c(Br)cccc1C(=O)CCBr
InChIInChI=1S/C9H9Br2NO/c10-5-4-8(13)6-2-1-3-7(11)9(6)12/h1-3H,4-5,12H2
InChIKeyOUJQJWNAAJVOCH-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

3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
CID 131190472
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
methyl 2-(3-bromopropanoyl)-6-chlorobenzoate
CID 134648924
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118809764
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one?
The IUPAC name of 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one (CID 118824415) is 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one.
What is the SMILES notation for 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one?
The canonical SMILES for 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one is Nc1c(Br)cccc1C(=O)CCBr.
What is the InChIKey of 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one?
The InChIKey is OUJQJWNAAJVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO/c10-5-4-8(13)6-2-1-3-7(11)9(6)12/h1-3H,4-5,12H2.
What are the key properties of 1-(2-amino-3-bromophenyl)-3-bromopropan-1-one?
1-(2-amino-3-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-(2-amino-3-bromophenyl)-3-bromopropan-1-one is sourced from PubChem (CID 118824415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).