1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione

C12H13BrO4 — CID 62745023

IUPAC1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
SMILESCOC(OC)C(=O)CC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrO4/c1-16-12(17-2)11(15)7-10(14)8-4-3-5-9(13)6-8/h3-6,12H,7H2,1-2H3
InChIKeyZAEHCSPQHQDLIM-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.21
Rot. Bonds6

About 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione

1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione (PubChem CID 62745023) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
PubChem CID62745023
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
SMILESCOC(OC)C(=O)CC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrO4/c1-16-12(17-2)11(15)7-10(14)8-4-3-5-9(13)6-8/h3-6,12H,7H2,1-2H3
InChIKeyZAEHCSPQHQDLIM-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
CID 114079049
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
1-(3-bromophenyl)butan-1-one
CID 18417701
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
CID 103284438
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione?
The IUPAC name of 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione (CID 62745023) is 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione.
What is the SMILES notation for 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione?
The canonical SMILES for 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione is COC(OC)C(=O)CC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione?
The InChIKey is ZAEHCSPQHQDLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-16-12(17-2)11(15)7-10(14)8-4-3-5-9(13)6-8/h3-6,12H,7H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione?
1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione has a molecular weight of 301.14 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione is sourced from PubChem (CID 62745023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).