5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one

C12H12ClNO4 — CID 82092989

IUPAC5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(c2ccc3c(c2)OCO3)CN1CCCl
InChIInChI=1S/C12H12ClNO4/c13-3-4-14-6-11(18-12(14)15)8-1-2-9-10(5-8)17-7-16-9/h1-2,5,11H,3-4,6-7H2
InChIKeyAYSFWXSTVFIQGO-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.15
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one

5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one (PubChem CID 82092989) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one
PubChem CID82092989
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(c2ccc3c(c2)OCO3)CN1CCCl
InChIInChI=1S/C12H12ClNO4/c13-3-4-14-6-11(18-12(14)15)8-1-2-9-10(5-8)17-7-16-9/h1-2,5,11H,3-4,6-7H2
InChIKeyAYSFWXSTVFIQGO-UHFFFAOYSA-N
XLogP2.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-5-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 82084411
3-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 82088828
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
3-(2-aminoethyl)-5-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 82079805
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
3-(3-aminopropyl)-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 82084036
(5R)-5-(3-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-one
CID 70899680
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 70266411

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one (CID 82092989) is 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one is O=C1OC(c2ccc3c(c2)OCO3)CN1CCCl.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one?
The InChIKey is AYSFWXSTVFIQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-3-4-14-6-11(18-12(14)15)8-1-2-9-10(5-8)17-7-16-9/h1-2,5,11H,3-4,6-7H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one?
5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one has a molecular weight of 269.68 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 82092989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).