anisole;1-bromopropan-2-one

C10H13BrO2 — CID 91457052

IUPACanisole;1-bromopropan-2-one
SMILESCC(=O)CBr.COc1ccccc1
InChIInChI=1S/C7H8O.C3H5BrO/c1-8-7-5-3-2-4-6-7;1-3(5)2-4/h2-6H,1H3;2H2,1H3
InChIKeyGPIOWSCOKNFKQY-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.67
Rot. Bonds2

About anisole;1-bromopropan-2-one

anisole;1-bromopropan-2-one (PubChem CID 91457052) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is anisole;1-bromopropan-2-one.

Molecular Properties

Compound Nameanisole;1-bromopropan-2-one
PubChem CID91457052
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Nameanisole;1-bromopropan-2-one
SMILESCC(=O)CBr.COc1ccccc1
InChIInChI=1S/C7H8O.C3H5BrO/c1-8-7-5-3-2-4-6-7;1-3(5)2-4/h2-6H,1H3;2H2,1H3
InChIKeyGPIOWSCOKNFKQY-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.67
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

Anisole
CID 7519
1,4-Dimethoxybenzene
CID 9016
Benzene, (2-bromoethoxy)-
CID 68526
1-Phenoxy-2-propanone
CID 69313
Phenyl vinyl ether
CID 69840
Benzene, (3-bromopropoxy)-
CID 68522
(4-Bromobutoxy)benzene
CID 70986
1-(2-Bromoethoxy)-4-methoxybenzene
CID 579814
Bis(p-methoxyphenyl) telluroxide
CID 3044917
1-(2-Bromoethoxy)-4-ethoxybenzene
CID 2384319
p-Methoxyphenyl radical
CID 137580
6-Phenoxyhexyl bromide
CID 142878

Frequently Asked Questions

What is the IUPAC name of anisole;1-bromopropan-2-one?
The IUPAC name of anisole;1-bromopropan-2-one (CID 91457052) is anisole;1-bromopropan-2-one.
What is the SMILES notation for anisole;1-bromopropan-2-one?
The canonical SMILES for anisole;1-bromopropan-2-one is CC(=O)CBr.COc1ccccc1.
What is the InChIKey of anisole;1-bromopropan-2-one?
The InChIKey is GPIOWSCOKNFKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C3H5BrO/c1-8-7-5-3-2-4-6-7;1-3(5)2-4/h2-6H,1H3;2H2,1H3.
What are the key properties of anisole;1-bromopropan-2-one?
anisole;1-bromopropan-2-one has a molecular weight of 245.12 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;1-bromopropan-2-one is sourced from PubChem (CID 91457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).