2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid

C8H12N2O10 — CID 91548180

IUPAC2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
SMILESO=C(O)C(O)C(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H12N2O10/c11-6(7(12)8(13)14)3-1-2-5(20-10(17)18)4-19-9(15)16/h5,7,12H,1-4H2,(H,13,14)
InChIKeyOONYFDKTHVJHQE-UHFFFAOYSA-N
MW296.19 g/mol
LogP-1.04
Rot. Bonds11

About 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid

2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid (PubChem CID 91548180) has the molecular formula C8H12N2O10 and a molecular weight of 296.19 g/mol. Its IUPAC name is 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid.

Molecular Properties

Compound Name2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
PubChem CID91548180
Molecular FormulaC8H12N2O10
Molecular Weight296.19 g/mol
Exact Mass296.05
IUPAC Name2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
SMILESO=C(O)C(O)C(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H12N2O10/c11-6(7(12)8(13)14)3-1-2-5(20-10(17)18)4-19-9(15)16/h5,7,12H,1-4H2,(H,13,14)
InChIKeyOONYFDKTHVJHQE-UHFFFAOYSA-N
XLogP-1.04
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
CID 11485914
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
furan-3-yl 5,6-dinitrooxyhexanoate
CID 142489486
5-nitrooxyheptanoic acid
CID 76703184
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid?
The IUPAC name of 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid (CID 91548180) is 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid.
What is the SMILES notation for 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid?
The canonical SMILES for 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid is O=C(O)C(O)C(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid?
The InChIKey is OONYFDKTHVJHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O10/c11-6(7(12)8(13)14)3-1-2-5(20-10(17)18)4-19-9(15)16/h5,7,12H,1-4H2,(H,13,14).
What are the key properties of 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid?
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid has a molecular weight of 296.19 g/mol, XLogP of -1.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid is sourced from PubChem (CID 91548180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).