[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C13H11NO8 — CID 7594952

IUPAC[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(O[C@@H]1CCOC1=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H11NO8/c15-12(22-9-1-2-21-13(9)16)7-5-10-11(20-4-3-19-10)6-8(7)14(17)18/h5-6,9H,1-4H2/t9-/m1/s1
InChIKeyDSVRRVLOPSQHIL-SECBINFHSA-N
MW309.23 g/mol
LogP0.84
Rot. Bonds3

About [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7594952) has the molecular formula C13H11NO8 and a molecular weight of 309.23 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7594952
Molecular FormulaC13H11NO8
Molecular Weight309.23 g/mol
Exact Mass309.05
IUPAC Name[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(O[C@@H]1CCOC1=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H11NO8/c15-12(22-9-1-2-21-13(9)16)7-5-10-11(20-4-3-19-10)6-8(7)14(17)18/h5-6,9H,1-4H2/t9-/m1/s1
InChIKeyDSVRRVLOPSQHIL-SECBINFHSA-N
XLogP0.84
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
CID 71471192
[(3S)-2-oxooxolan-3-yl] 2-(2-nitrophenyl)acetate
CID 2373957
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561702
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
(2-oxooxolan-3-yl) 5-chloro-2-hydroxybenzoate
CID 23824523

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7594952) is [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(O[C@@H]1CCOC1=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is DSVRRVLOPSQHIL-SECBINFHSA-N. The full InChI is InChI=1S/C13H11NO8/c15-12(22-9-1-2-21-13(9)16)7-5-10-11(20-4-3-19-10)6-8(7)14(17)18/h5-6,9H,1-4H2/t9-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 309.23 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7594952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).