2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone

C11H13BrO2 — CID 82482827

IUPAC2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
SMILESCCOc1ccc(C(=O)CBr)cc1C
InChIInChI=1S/C11H13BrO2/c1-3-14-11-5-4-9(6-8(11)2)10(13)7-12/h4-6H,3,7H2,1-2H3
InChIKeyHBRNFVBYFLVRNE-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.97
Rot. Bonds4

About 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone

2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone (PubChem CID 82482827) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
PubChem CID82482827
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
SMILESCCOc1ccc(C(=O)CBr)cc1C
InChIInChI=1S/C11H13BrO2/c1-3-14-11-5-4-9(6-8(11)2)10(13)7-12/h4-6H,3,7H2,1-2H3
InChIKeyHBRNFVBYFLVRNE-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone
CID 58510127
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
CID 116826439
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone (CID 82482827) is 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone is CCOc1ccc(C(=O)CBr)cc1C.
What is the InChIKey of 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone?
The InChIKey is HBRNFVBYFLVRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-3-14-11-5-4-9(6-8(11)2)10(13)7-12/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone?
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone has a molecular weight of 257.13 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 82482827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).