2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

C11H12N2O6 — CID 10400807

IUPAC2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESCOc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C11H12N2O6/c1-17-8-2-3-9-10(6-8)18-7-12(11(9)14)4-5-19-13(15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyXSXPGYGYOTWTQM-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.70
Rot. Bonds5

About 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (PubChem CID 10400807) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
PubChem CID10400807
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESCOc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C11H12N2O6/c1-17-8-2-3-9-10(6-8)18-7-12(11(9)14)4-5-19-13(15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyXSXPGYGYOTWTQM-UHFFFAOYSA-N
XLogP0.70
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.70
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-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The IUPAC name of 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (CID 10400807) is 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The canonical SMILES for 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is COc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O.
What is the InChIKey of 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The InChIKey is XSXPGYGYOTWTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-17-8-2-3-9-10(6-8)18-7-12(11(9)14)4-5-19-13(15)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate has a molecular weight of 268.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is sourced from PubChem (CID 10400807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).