2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one

C13H17BrO3 — CID 11514957

IUPAC2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
SMILESCCCC(Br)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17BrO3/c1-4-5-10(14)13(15)9-6-7-11(16-2)12(8-9)17-3/h6-8,10H,4-5H2,1-3H3
InChIKeyYNKKYOKUJBFUTP-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.45
Rot. Bonds6

About 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one

2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one (PubChem CID 11514957) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
PubChem CID11514957
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
SMILESCCCC(Br)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17BrO3/c1-4-5-10(14)13(15)9-6-7-11(16-2)12(8-9)17-3/h6-8,10H,4-5H2,1-3H3
InChIKeyYNKKYOKUJBFUTP-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
methyl 3-[(2R)-2-bromopentanoyl]benzoate
CID 129390441
1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11716875
(2S)-2-bromo-1-naphthalen-2-ylpentan-1-one
CID 86328422
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990
2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one
CID 167489135
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide
CID 126957638

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one?
The IUPAC name of 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one (CID 11514957) is 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one?
The canonical SMILES for 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one is CCCC(Br)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one?
The InChIKey is YNKKYOKUJBFUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-5-10(14)13(15)9-6-7-11(16-2)12(8-9)17-3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one?
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one has a molecular weight of 301.18 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 11514957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).