1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one

C13H17BrO3 — CID 43161105

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrO3/c1-4-5-6-11(15)9-7-12(16-2)13(17-3)8-10(9)14/h7-8H,4-6H2,1-3H3
InChIKeyIEGACZHAUMGPIK-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.84
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one

1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one (PubChem CID 43161105) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
PubChem CID43161105
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrO3/c1-4-5-6-11(15)9-7-12(16-2)13(17-3)8-10(9)14/h7-8H,4-6H2,1-3H3
InChIKeyIEGACZHAUMGPIK-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(2-decyl-4,5-dimethoxyphenyl)decan-1-one
CID 71424697
1-(5-bromo-4-fluoro-2-methoxyphenyl)decan-1-one
CID 103394166
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 83988295
3-amino-1-(2-bromo-4-hydroxy-5-methoxyphenyl)propan-1-one
CID 117437436
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one (CID 43161105) is 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one is CCCCC(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one?
The InChIKey is IEGACZHAUMGPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-5-6-11(15)9-7-12(16-2)13(17-3)8-10(9)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one?
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one has a molecular weight of 301.18 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 43161105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).