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

C11H9N3O5 — CID 18997101

IUPAC2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESN#Cc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C11H9N3O5/c12-6-8-1-2-9-10(5-8)18-7-13(11(9)15)3-4-19-14(16)17/h1-2,5H,3-4,7H2
InChIKeyHEXMLFKQZGASII-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.56
Rot. Bonds4

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

2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (PubChem CID 18997101) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
PubChem CID18997101
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESN#Cc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C11H9N3O5/c12-6-8-1-2-9-10(5-8)18-7-13(11(9)15)3-4-19-14(16)17/h1-2,5H,3-4,7H2
InChIKeyHEXMLFKQZGASII-UHFFFAOYSA-N
XLogP0.56
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.56
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-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The IUPAC name of 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (CID 18997101) is 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The canonical SMILES for 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is N#Cc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O.
What is the InChIKey of 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The InChIKey is HEXMLFKQZGASII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c12-6-8-1-2-9-10(5-8)18-7-13(11(9)15)3-4-19-14(16)17/h1-2,5H,3-4,7H2.
What are the key properties of 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate has a molecular weight of 263.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is sourced from PubChem (CID 18997101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).