1-bromo-3-(2,5-diaminophenyl)propan-2-one

C9H11BrN2O — CID 131191278

IUPAC1-bromo-3-(2,5-diaminophenyl)propan-2-one
SMILESNc1ccc(N)c(CC(=O)CBr)c1
InChIInChI=1S/C9H11BrN2O/c10-5-8(13)4-6-3-7(11)1-2-9(6)12/h1-3H,4-5,11-12H2
InChIKeyDUNMNWLINHKHEH-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.36
Rot. Bonds3

About 1-bromo-3-(2,5-diaminophenyl)propan-2-one

1-bromo-3-(2,5-diaminophenyl)propan-2-one (PubChem CID 131191278) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-bromo-3-(2,5-diaminophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(2,5-diaminophenyl)propan-2-one
PubChem CID131191278
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name1-bromo-3-(2,5-diaminophenyl)propan-2-one
SMILESNc1ccc(N)c(CC(=O)CBr)c1
InChIInChI=1S/C9H11BrN2O/c10-5-8(13)4-6-3-7(11)1-2-9(6)12/h1-3H,4-5,11-12H2
InChIKeyDUNMNWLINHKHEH-UHFFFAOYSA-N
XLogP1.36
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one
CID 118854879
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
1-(2-amino-4-methoxyphenyl)-3-bromopropan-2-one
CID 118826696
2-(2,5-diaminophenyl)ethanol
CID 160672831
1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one
CID 118854801
N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride
CID 18415482
2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid
CID 87689925
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
1-bromo-3-(2,5-dibromophenyl)propan-2-one
CID 130837160
1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
CID 130852101
2-[(2,5-diaminophenyl)methyl]phenol
CID 59646189
1-bromo-3-(2-bromo-4-hydroxyphenyl)propan-2-one
CID 131190700

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,5-diaminophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(2,5-diaminophenyl)propan-2-one (CID 131191278) is 1-bromo-3-(2,5-diaminophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(2,5-diaminophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(2,5-diaminophenyl)propan-2-one is Nc1ccc(N)c(CC(=O)CBr)c1.
What is the InChIKey of 1-bromo-3-(2,5-diaminophenyl)propan-2-one?
The InChIKey is DUNMNWLINHKHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c10-5-8(13)4-6-3-7(11)1-2-9(6)12/h1-3H,4-5,11-12H2.
What are the key properties of 1-bromo-3-(2,5-diaminophenyl)propan-2-one?
1-bromo-3-(2,5-diaminophenyl)propan-2-one has a molecular weight of 243.10 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,5-diaminophenyl)propan-2-one is sourced from PubChem (CID 131191278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).