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

C11H9N3O5 — CID 10084100

IUPAC2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESN#Cc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])CO2
InChIInChI=1S/C11H9N3O5/c12-6-8-1-2-10-9(5-8)11(15)13(7-18-10)3-4-19-14(16)17/h1-2,5H,3-4,7H2
InChIKeyABNAXDGTPXUGFW-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.56
Rot. Bonds4

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

2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (PubChem CID 10084100) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
PubChem CID10084100
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESN#Cc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])CO2
InChIInChI=1S/C11H9N3O5/c12-6-8-1-2-10-9(5-8)11(15)13(7-18-10)3-4-19-14(16)17/h1-2,5H,3-4,7H2
InChIKeyABNAXDGTPXUGFW-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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Related Compounds

Sinitrodil
CID 121985
4H-1,3-Benzoxazin-4-one, 2,3-dihydro-6-methyl-3-(2-(nitrooxy)ethyl)-
CID 153943
4H-1,3-Benzoxazin-4-one, 2,3-dihydro-7-methyl-3-[2-(nitrooxy)ethyl]-
CID 584097
Sinitrodil,7-methoxy
CID 10400807
Sinitrodil,7-trifluoromethyl
CID 11722666
Sinitrodil,7-chloro
CID 15209800
2-(5-Methyl-4-oxo-2H-1,3-benzoxazin-3(4H)-yl)ethyl nitrate
CID 584209
2-(8-Methyl-4-oxo-2H-1,3-benzoxazin-3(4H)-yl)ethyl nitrate
CID 584225
2-(6-chloro-4-oxo-2H-1,3-benzoxazin-3(4H)-yl)ethyl nitrate
CID 639086
3-(4-oxo-2H-1,3-benzoxazin-3-yl)propyl nitrate
CID 9992378
Sinitrodil,6-methoxy
CID 10264999
5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate
CID 15209799

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The IUPAC name of 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (CID 10084100) is 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The canonical SMILES for 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is N#Cc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])CO2.
What is the InChIKey of 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The InChIKey is ABNAXDGTPXUGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c12-6-8-1-2-10-9(5-8)11(15)13(7-18-10)3-4-19-14(16)17/h1-2,5H,3-4,7H2.
What are the key properties of 2-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
2-(6-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-(6-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is sourced from PubChem (CID 10084100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).