(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid

C6H14N2O13P2 — CID 11485914

IUPAC(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
SMILESO=[N+]([O-])OCC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
InChIInChI=1S/C6H14N2O13P2/c9-6(22(14,15)16,23(17,18)19)3-1-2-5(21-8(12)13)4-20-7(10)11/h5,9H,1-4H2,(H2,14,15,16)(H2,17,18,19)
InChIKeyPUCBWHIJRAWDRD-UHFFFAOYSA-N
MW384.13 g/mol
LogP-1.06
Rot. Bonds11

About (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid

(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid (PubChem CID 11485914) has the molecular formula C6H14N2O13P2 and a molecular weight of 384.13 g/mol. Its IUPAC name is (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid.

Molecular Properties

Compound Name(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
PubChem CID11485914
Molecular FormulaC6H14N2O13P2
Molecular Weight384.13 g/mol
Exact Mass384.00
IUPAC Name(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
SMILESO=[N+]([O-])OCC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
InChIInChI=1S/C6H14N2O13P2/c9-6(22(14,15)16,23(17,18)19)3-1-2-5(21-8(12)13)4-20-7(10)11/h5,9H,1-4H2,(H2,14,15,16)(H2,17,18,19)
InChIKeyPUCBWHIJRAWDRD-UHFFFAOYSA-N
XLogP-1.06
TPSA240.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
CID 91548180
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
CID 58209307
(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate
CID 18714872
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid?
The IUPAC name of (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid (CID 11485914) is (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid.
What is the SMILES notation for (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid?
The canonical SMILES for (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid is O=[N+]([O-])OCC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-].
What is the InChIKey of (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid?
The InChIKey is PUCBWHIJRAWDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O13P2/c9-6(22(14,15)16,23(17,18)19)3-1-2-5(21-8(12)13)4-20-7(10)11/h5,9H,1-4H2,(H2,14,15,16)(H2,17,18,19).
What are the key properties of (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid?
(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid has a molecular weight of 384.13 g/mol, XLogP of -1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid is sourced from PubChem (CID 11485914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).