2-nitro-1,3-dioxepine-4,7-dione

C5H3NO6 — CID 140609597

IUPAC2-nitro-1,3-dioxepine-4,7-dione
SMILESO=C1C=CC(=O)OC([N+](=O)[O-])O1
InChIInChI=1S/C5H3NO6/c7-3-1-2-4(8)12-5(11-3)6(9)10/h1-2,5H
InChIKeyRWUIALPSFUOJOF-UHFFFAOYSA-N
MW173.08 g/mol
LogP-0.80
Rot. Bonds1

About 2-nitro-1,3-dioxepine-4,7-dione

2-nitro-1,3-dioxepine-4,7-dione (PubChem CID 140609597) has the molecular formula C5H3NO6 and a molecular weight of 173.08 g/mol. Its IUPAC name is 2-nitro-1,3-dioxepine-4,7-dione.

Molecular Properties

Compound Name2-nitro-1,3-dioxepine-4,7-dione
PubChem CID140609597
Molecular FormulaC5H3NO6
Molecular Weight173.08 g/mol
Exact Mass173.00
IUPAC Name2-nitro-1,3-dioxepine-4,7-dione
SMILESO=C1C=CC(=O)OC([N+](=O)[O-])O1
InChIInChI=1S/C5H3NO6/c7-3-1-2-4(8)12-5(11-3)6(9)10/h1-2,5H
InChIKeyRWUIALPSFUOJOF-UHFFFAOYSA-N
XLogP-0.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.08
LogP ≤ 5-0.80
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,3-dioxepine-4,7-dione?
The IUPAC name of 2-nitro-1,3-dioxepine-4,7-dione (CID 140609597) is 2-nitro-1,3-dioxepine-4,7-dione.
What is the SMILES notation for 2-nitro-1,3-dioxepine-4,7-dione?
The canonical SMILES for 2-nitro-1,3-dioxepine-4,7-dione is O=C1C=CC(=O)OC([N+](=O)[O-])O1.
What is the InChIKey of 2-nitro-1,3-dioxepine-4,7-dione?
The InChIKey is RWUIALPSFUOJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO6/c7-3-1-2-4(8)12-5(11-3)6(9)10/h1-2,5H.
What are the key properties of 2-nitro-1,3-dioxepine-4,7-dione?
2-nitro-1,3-dioxepine-4,7-dione has a molecular weight of 173.08 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,3-dioxepine-4,7-dione is sourced from PubChem (CID 140609597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).