2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate

C11H9F3N2O5 — CID 11722666

IUPAC2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate
SMILESO=C1c2ccc(C(F)(F)F)cc2OCN1CCO[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)7-1-2-8-9(5-7)20-6-15(10(8)17)3-4-21-16(18)19/h1-2,5H,3-4,6H2
InChIKeyNWFFMTYFZSAQNJ-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.71
Rot. Bonds4

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

2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate (PubChem CID 11722666) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate
PubChem CID11722666
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Name2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate
SMILESO=C1c2ccc(C(F)(F)F)cc2OCN1CCO[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)7-1-2-8-9(5-7)20-6-15(10(8)17)3-4-21-16(18)19/h1-2,5H,3-4,6H2
InChIKeyNWFFMTYFZSAQNJ-UHFFFAOYSA-N
XLogP1.71
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
Abnaxdgtpxugfw-uhfffaoysa-
CID 10084100
Sinitrodil,7-methoxy
CID 10400807
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-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate?
The IUPAC name of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate (CID 11722666) is 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate?
The canonical SMILES for 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate is O=C1c2ccc(C(F)(F)F)cc2OCN1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate?
The InChIKey is NWFFMTYFZSAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c12-11(13,14)7-1-2-8-9(5-7)20-6-15(10(8)17)3-4-21-16(18)19/h1-2,5H,3-4,6H2.
What are the key properties of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate?
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate has a molecular weight of 306.20 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl nitrate is sourced from PubChem (CID 11722666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).