2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

C11H12N2O5 — CID 584225

IUPAC2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESCc1cccc2c1OCN(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C11H12N2O5/c1-8-3-2-4-9-10(8)17-7-12(11(9)14)5-6-18-13(15)16/h2-4H,5-7H2,1H3
InChIKeyGYSWRYVITMZQGS-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.00
Rot. Bonds4

About 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (PubChem CID 584225) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
PubChem CID584225
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
SMILESCc1cccc2c1OCN(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C11H12N2O5/c1-8-3-2-4-9-10(8)17-7-12(11(9)14)5-6-18-13(15)16/h2-4H,5-7H2,1H3
InChIKeyGYSWRYVITMZQGS-UHFFFAOYSA-N
XLogP1.00
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.00
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-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-(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-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The IUPAC name of 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate (CID 584225) is 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The canonical SMILES for 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is Cc1cccc2c1OCN(CCO[N+](=O)[O-])C2=O.
What is the InChIKey of 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
The InChIKey is GYSWRYVITMZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-8-3-2-4-9-10(8)17-7-12(11(9)14)5-6-18-13(15)16/h2-4H,5-7H2,1H3.
What are the key properties of 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate?
2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate has a molecular weight of 252.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate is sourced from PubChem (CID 584225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).