(2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate

C2H6N4O6P+ — CID 177475102

IUPAC(2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate
SMILESO=[N+]([O-])O[P+]1(O[N+](=O)[O-])NCCN1
InChIInChI=1S/C2H6N4O6P/c7-5(8)11-13(12-6(9)10)3-1-2-4-13/h3-4H,1-2H2/q+1
InChIKeyYWSXFLFTNGRWEI-UHFFFAOYSA-N
MW213.07 g/mol
LogP-0.73
Rot. Bonds4

About (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate

(2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate (PubChem CID 177475102) has the molecular formula C2H6N4O6P+ and a molecular weight of 213.07 g/mol. Its IUPAC name is (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate.

Molecular Properties

Compound Name(2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate
PubChem CID177475102
Molecular FormulaC2H6N4O6P+
Molecular Weight213.07 g/mol
Exact Mass213.00
IUPAC Name(2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate
SMILESO=[N+]([O-])O[P+]1(O[N+](=O)[O-])NCCN1
InChIInChI=1S/C2H6N4O6P/c7-5(8)11-13(12-6(9)10)3-1-2-4-13/h3-4H,1-2H2/q+1
InChIKeyYWSXFLFTNGRWEI-UHFFFAOYSA-N
XLogP-0.73
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-nitrooxycyclopentyl) nitrate
CID 90699417
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
CID 46888472
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(3R,3aR,6S,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10655277
cyclododecyl nitrate
CID 13304339
[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
CID 88572064
(2-oxoazepan-3-yl) nitrate
CID 134716136
2-nitroimidazolidine
CID 19360746
(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate
CID 70432625
(2-nitrooxyoxolan-3-yl) nitrate
CID 87368612

Frequently Asked Questions

What is the IUPAC name of (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate?
The IUPAC name of (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate (CID 177475102) is (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate.
What is the SMILES notation for (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate?
The canonical SMILES for (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate is O=[N+]([O-])O[P+]1(O[N+](=O)[O-])NCCN1.
What is the InChIKey of (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate?
The InChIKey is YWSXFLFTNGRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N4O6P/c7-5(8)11-13(12-6(9)10)3-1-2-4-13/h3-4H,1-2H2/q+1.
What are the key properties of (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate?
(2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate has a molecular weight of 213.07 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrooxy-1,3,2-diazaphospholidin-2-ium-2-yl) nitrate is sourced from PubChem (CID 177475102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).