5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate

C13H16N2O5 — CID 15209799

IUPAC5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate
SMILESO=C1c2ccccc2OCN1CCCCCO[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-13-11-6-2-3-7-12(11)19-10-14(13)8-4-1-5-9-20-15(17)18/h2-3,6-7H,1,4-5,8-10H2
InChIKeyYIASBICNDMULCW-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.86
Rot. Bonds7

About 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate

5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate (PubChem CID 15209799) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate.

Molecular Properties

Compound Name5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate
PubChem CID15209799
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate
SMILESO=C1c2ccccc2OCN1CCCCCO[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-13-11-6-2-3-7-12(11)19-10-14(13)8-4-1-5-9-20-15(17)18/h2-3,6-7H,1,4-5,8-10H2
InChIKeyYIASBICNDMULCW-UHFFFAOYSA-N
XLogP1.86
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(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

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate?
The IUPAC name of 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate (CID 15209799) is 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate.
What is the SMILES notation for 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate?
The canonical SMILES for 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate is O=C1c2ccccc2OCN1CCCCCO[N+](=O)[O-].
What is the InChIKey of 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate?
The InChIKey is YIASBICNDMULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13-11-6-2-3-7-12(11)19-10-14(13)8-4-1-5-9-20-15(17)18/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate?
5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate has a molecular weight of 280.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate is sourced from PubChem (CID 15209799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).