1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one

C11H13BrO2 — CID 118843636

IUPAC1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cccc(CBr)c1OC
InChIInChI=1S/C11H13BrO2/c1-3-10(13)9-6-4-5-8(7-12)11(9)14-2/h4-6H,3,7H2,1-2H3
InChIKeyYOIRNPXENKESIA-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.18
Rot. Bonds4

About 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one

1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one (PubChem CID 118843636) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one
PubChem CID118843636
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cccc(CBr)c1OC
InChIInChI=1S/C11H13BrO2/c1-3-10(13)9-6-4-5-8(7-12)11(9)14-2/h4-6H,3,7H2,1-2H3
InChIKeyYOIRNPXENKESIA-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
1-(bromomethyl)-3-ethyl-2-methoxybenzene
CID 126971204
1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 69108587
2-(3-acetyl-2-methoxyphenyl)acetic acid
CID 175626652
methyl 2-amino-3-propanoylbenzoate
CID 134648415
1,4-bis(bromomethyl)-2,3-dimethoxybenzene
CID 15760230
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate
CID 57311028
1-[3-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84658415
1-(2-bromo-3-propylphenyl)propan-1-one
CID 174502148
1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
CID 130780344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one (CID 118843636) is 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one is CCC(=O)c1cccc(CBr)c1OC.
What is the InChIKey of 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one?
The InChIKey is YOIRNPXENKESIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-3-10(13)9-6-4-5-8(7-12)11(9)14-2/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one?
1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one has a molecular weight of 257.13 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one is sourced from PubChem (CID 118843636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).