[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate

C12H11NO6 — CID 124653709

IUPAC[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCOC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO6/c14-11(19-10-2-1-7-18-12(10)15)8-3-5-9(6-4-8)13(16)17/h3-6,10H,1-2,7H2/t10-/m1/s1
InChIKeyPOULJNDJRGDWKB-SNVBAGLBSA-N
MW265.22 g/mol
LogP1.46
Rot. Bonds3

About [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate

[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate (PubChem CID 124653709) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
PubChem CID124653709
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCOC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO6/c14-11(19-10-2-1-7-18-12(10)15)8-3-5-9(6-4-8)13(16)17/h3-6,10H,1-2,7H2/t10-/m1/s1
InChIKeyPOULJNDJRGDWKB-SNVBAGLBSA-N
XLogP1.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 2380151
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(3R)-2-oxooxolan-3-yl] 4-(hydroxymethyl)benzoate
CID 2538214
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate (CID 124653709) is [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate is O=C(O[C@@H]1CCCOC1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate?
The InChIKey is POULJNDJRGDWKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11NO6/c14-11(19-10-2-1-7-18-12(10)15)8-3-5-9(6-4-8)13(16)17/h3-6,10H,1-2,7H2/t10-/m1/s1.
What are the key properties of [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate?
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate has a molecular weight of 265.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 124653709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).