1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone

C12H11BrO3 — CID 87886557

IUPAC1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone
SMILESO=C(CBr)C1=COC(Cc2ccccc2)O1
InChIInChI=1S/C12H11BrO3/c13-7-10(14)11-8-15-12(16-11)6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2
InChIKeyDGQZKQQLIBPHTL-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.41
Rot. Bonds4

About 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone

1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone (PubChem CID 87886557) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone
PubChem CID87886557
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone
SMILESO=C(CBr)C1=COC(Cc2ccccc2)O1
InChIInChI=1S/C12H11BrO3/c13-7-10(14)11-8-15-12(16-11)6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2
InChIKeyDGQZKQQLIBPHTL-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-benzyl-1,3-dioxol-4-yl)-2-oxoacetate
CID 69342043
1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid
CID 66877108
methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate
CID 66772804
ethyl 2-[4-(2-benzyl-1,3-dioxole-4-carbonyl)piperidin-1-yl]acetate
CID 71227511
3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155298
2-[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]ethylamino]acetamide;dihydrochloride
CID 69277260
1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 66964132
4-(2-benzyl-1,3-dioxol-4-yl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 70657429
5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid
CID 70130429
tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate
CID 68972964
dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate
CID 123876753
propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640283

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone?
The IUPAC name of 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone (CID 87886557) is 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone.
What is the SMILES notation for 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone?
The canonical SMILES for 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone is O=C(CBr)C1=COC(Cc2ccccc2)O1.
What is the InChIKey of 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone?
The InChIKey is DGQZKQQLIBPHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-7-10(14)11-8-15-12(16-11)6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2.
What are the key properties of 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone?
1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone has a molecular weight of 283.12 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone is sourced from PubChem (CID 87886557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).