1-(2-bromophenyl)pentane-2,3-dione

C11H11BrO2 — CID 173141263

IUPAC1-(2-bromophenyl)pentane-2,3-dione
SMILESCCC(=O)C(=O)Cc1ccccc1Br
InChIInChI=1S/C11H11BrO2/c1-2-10(13)11(14)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKeyWOHFTSPBQGHJJO-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.54
Rot. Bonds4

About 1-(2-bromophenyl)pentane-2,3-dione

1-(2-bromophenyl)pentane-2,3-dione (PubChem CID 173141263) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 1-(2-bromophenyl)pentane-2,3-dione.

Molecular Properties

Compound Name1-(2-bromophenyl)pentane-2,3-dione
PubChem CID173141263
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name1-(2-bromophenyl)pentane-2,3-dione
SMILESCCC(=O)C(=O)Cc1ccccc1Br
InChIInChI=1S/C11H11BrO2/c1-2-10(13)11(14)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKeyWOHFTSPBQGHJJO-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(2-bromophenyl)pentane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
2-(2-bromophenyl)acetyl bromide
CID 87290551
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
1-(2-bromophenyl)-3-(ethylamino)propan-2-one
CID 116562504
(E)-1-(2-bromophenyl)hex-3-en-2-one
CID 103454323
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063
methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-N,N-dimethylpropanamide
CID 95340452
4-amino-1-(2-bromophenyl)-5-methylhexan-2-one
CID 116606255
3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
CID 116575083
1-(2-bromophenyl)-3-(propylamino)propan-2-one
CID 116562785
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)pentane-2,3-dione?
The IUPAC name of 1-(2-bromophenyl)pentane-2,3-dione (CID 173141263) is 1-(2-bromophenyl)pentane-2,3-dione.
What is the SMILES notation for 1-(2-bromophenyl)pentane-2,3-dione?
The canonical SMILES for 1-(2-bromophenyl)pentane-2,3-dione is CCC(=O)C(=O)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)pentane-2,3-dione?
The InChIKey is WOHFTSPBQGHJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-10(13)11(14)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3.
What are the key properties of 1-(2-bromophenyl)pentane-2,3-dione?
1-(2-bromophenyl)pentane-2,3-dione has a molecular weight of 255.11 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)pentane-2,3-dione is sourced from PubChem (CID 173141263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).