3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one

C13H17BrO2 — CID 65323268

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one
SMILESCCC(Cc1cc(OC)ccc1Br)C(C)=O
InChIInChI=1S/C13H17BrO2/c1-4-10(9(2)15)7-11-8-12(16-3)5-6-13(11)14/h5-6,8,10H,4,7H2,1-3H3
InChIKeyQRUVNAHPKPOVOV-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.62
Rot. Bonds5

About 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one

3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one (PubChem CID 65323268) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one
PubChem CID65323268
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one
SMILESCCC(Cc1cc(OC)ccc1Br)C(C)=O
InChIInChI=1S/C13H17BrO2/c1-4-10(9(2)15)7-11-8-12(16-3)5-6-13(11)14/h5-6,8,10H,4,7H2,1-3H3
InChIKeyQRUVNAHPKPOVOV-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
1-(2-bromo-5-methoxyphenyl)-3-ethyl-3-methoxypentan-2-ol
CID 116752716
3-(2-bromo-5-methoxyphenyl)-2-(4-bromophenyl)propanoic acid
CID 79430808
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-2-ol
CID 65327514
1-(2-bromo-5-methoxyphenyl)-3-(2-methylphenyl)propan-2-ol
CID 65325394
2-[(2-bromo-5-methoxyphenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 65326628
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one (CID 65323268) is 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one is CCC(Cc1cc(OC)ccc1Br)C(C)=O.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one?
The InChIKey is QRUVNAHPKPOVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-4-10(9(2)15)7-11-8-12(16-3)5-6-13(11)14/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one?
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one is sourced from PubChem (CID 65323268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).