1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone

C15H11ClO3 — CID 21408356

IUPAC1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
SMILESO=C(c1ccc2c(c1)OCO2)C(Cl)c1ccccc1
InChIInChI=1S/C15H11ClO3/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8,14H,9H2
InChIKeyJTIBPQBMZCYAAR-UHFFFAOYSA-N
MW274.70 g/mol
LogP3.58
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone

1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone (PubChem CID 21408356) has the molecular formula C15H11ClO3 and a molecular weight of 274.70 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
PubChem CID21408356
Molecular FormulaC15H11ClO3
Molecular Weight274.70 g/mol
Exact Mass274.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
SMILESO=C(c1ccc2c(c1)OCO2)C(Cl)c1ccccc1
InChIInChI=1S/C15H11ClO3/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8,14H,9H2
InChIKeyJTIBPQBMZCYAAR-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 53.58
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

(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 54204893
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid
CID 101418699
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone (CID 21408356) is 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone is O=C(c1ccc2c(c1)OCO2)C(Cl)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone?
The InChIKey is JTIBPQBMZCYAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8,14H,9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone?
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone has a molecular weight of 274.70 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone is sourced from PubChem (CID 21408356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).