2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

C10H9N3O7 — CID 10379071

IUPAC2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESO=C1c2cc([N+](=O)[O-])ccc2OCN1CCO[N+](=O)[O-]
InChIInChI=1S/C10H9N3O7/c14-10-8-5-7(12(15)16)1-2-9(8)19-6-11(10)3-4-20-13(17)18/h1-2,5H,3-4,6H2
InChIKeyRTYCQOGKZWHQTO-UHFFFAOYSA-N
MW283.20 g/mol
LogP0.60
Rot. Bonds5

About 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (PubChem CID 10379071) has the molecular formula C10H9N3O7 and a molecular weight of 283.20 g/mol. Its IUPAC name is 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
PubChem CID10379071
Molecular FormulaC10H9N3O7
Molecular Weight283.20 g/mol
Exact Mass283.04
IUPAC Name2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESO=C1c2cc([N+](=O)[O-])ccc2OCN1CCO[N+](=O)[O-]
InChIInChI=1S/C10H9N3O7/c14-10-8-5-7(12(15)16)1-2-9(8)19-6-11(10)3-4-20-13(17)18/h1-2,5H,3-4,6H2
InChIKeyRTYCQOGKZWHQTO-UHFFFAOYSA-N
XLogP0.60
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The IUPAC name of 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (CID 10379071) is 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The canonical SMILES for 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is O=C1c2cc([N+](=O)[O-])ccc2OCN1CCO[N+](=O)[O-].
What is the InChIKey of 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The InChIKey is RTYCQOGKZWHQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O7/c14-10-8-5-7(12(15)16)1-2-9(8)19-6-11(10)3-4-20-13(17)18/h1-2,5H,3-4,6H2.
What are the key properties of 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate has a molecular weight of 283.20 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is sourced from PubChem (CID 10379071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).