[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate

C9H12N2O7 — CID 88652651

IUPAC[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESO=[N+]([O-])OC1COC2C(=NOCC3CO3)COC12
InChIInChI=1S/C9H12N2O7/c12-11(13)18-7-4-16-8-6(3-15-9(7)8)10-17-2-5-1-14-5/h5,7-9H,1-4H2
InChIKeyHVDUSKBITUBAOO-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.87
Rot. Bonds5

About [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate

[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 88652651) has the molecular formula C9H12N2O7 and a molecular weight of 260.20 g/mol. Its IUPAC name is [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID88652651
Molecular FormulaC9H12N2O7
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESO=[N+]([O-])OC1COC2C(=NOCC3CO3)COC12
InChIInChI=1S/C9H12N2O7/c12-11(13)18-7-4-16-8-6(3-15-9(7)8)10-17-2-5-1-14-5/h5,7-9H,1-4H2
InChIKeyHVDUSKBITUBAOO-UHFFFAOYSA-N
XLogP-0.87
TPSA104.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate (CID 88652651) is [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate is O=[N+]([O-])OC1COC2C(=NOCC3CO3)COC12.
What is the InChIKey of [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is HVDUSKBITUBAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O7/c12-11(13)18-7-4-16-8-6(3-15-9(7)8)10-17-2-5-1-14-5/h5,7-9H,1-4H2.
What are the key properties of [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 260.20 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 88652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).