1-O-benzyl 2-O-nitro oxalate

C9H7NO6 — CID 174376297

IUPAC1-O-benzyl 2-O-nitro oxalate
SMILESO=C(OCc1ccccc1)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-8(9(12)16-10(13)14)15-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNHKCHAZFXHOAMB-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.46
Rot. Bonds3

About 1-O-benzyl 2-O-nitro oxalate

1-O-benzyl 2-O-nitro oxalate (PubChem CID 174376297) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 1-O-benzyl 2-O-nitro oxalate.

Molecular Properties

Compound Name1-O-benzyl 2-O-nitro oxalate
PubChem CID174376297
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name1-O-benzyl 2-O-nitro oxalate
SMILESO=C(OCc1ccccc1)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-8(9(12)16-10(13)14)15-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNHKCHAZFXHOAMB-UHFFFAOYSA-N
XLogP0.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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nitro 2,3-dioxo-4-phenylbutanoate
CID 174507409
benzyl 3-nitropropanoate
CID 22960472
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
CID 174906307
CID 174906307
2-phenylmethoxyprop-2-enoic acid
CID 14954752
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-nitro oxalate?
The IUPAC name of 1-O-benzyl 2-O-nitro oxalate (CID 174376297) is 1-O-benzyl 2-O-nitro oxalate.
What is the SMILES notation for 1-O-benzyl 2-O-nitro oxalate?
The canonical SMILES for 1-O-benzyl 2-O-nitro oxalate is O=C(OCc1ccccc1)C(=O)O[N+](=O)[O-].
What is the InChIKey of 1-O-benzyl 2-O-nitro oxalate?
The InChIKey is NHKCHAZFXHOAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-8(9(12)16-10(13)14)15-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1-O-benzyl 2-O-nitro oxalate?
1-O-benzyl 2-O-nitro oxalate has a molecular weight of 225.16 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-nitro oxalate is sourced from PubChem (CID 174376297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).