(4-hydroxy-2,5-dioxohexan-3-yl) nitrate

C6H9NO6 — CID 71446575

IUPAC(4-hydroxy-2,5-dioxohexan-3-yl) nitrate
SMILESCC(=O)C(O)C(O[N+](=O)[O-])C(C)=O
InChIInChI=1S/C6H9NO6/c1-3(8)5(10)6(4(2)9)13-7(11)12/h5-6,10H,1-2H3
InChIKeyRIAXLSFOKCMULL-UHFFFAOYSA-N
MW191.14 g/mol
LogP-0.90
Rot. Bonds5

About (4-hydroxy-2,5-dioxohexan-3-yl) nitrate

(4-hydroxy-2,5-dioxohexan-3-yl) nitrate (PubChem CID 71446575) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (4-hydroxy-2,5-dioxohexan-3-yl) nitrate.

Molecular Properties

Compound Name(4-hydroxy-2,5-dioxohexan-3-yl) nitrate
PubChem CID71446575
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(4-hydroxy-2,5-dioxohexan-3-yl) nitrate
SMILESCC(=O)C(O)C(O[N+](=O)[O-])C(C)=O
InChIInChI=1S/C6H9NO6/c1-3(8)5(10)6(4(2)9)13-7(11)12/h5-6,10H,1-2H3
InChIKeyRIAXLSFOKCMULL-UHFFFAOYSA-N
XLogP-0.90
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
(2S)-3-methyl-2-nitrooxybutanoic acid
CID 59178206
acetyl 2-nitrooxy-3-oxobutanoate
CID 139618510
(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid
CID 87311389
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
methane;2-nitrooxybutanoic acid
CID 173056358
3,4-dihydroxy-5-methoxypentan-2-one
CID 126497812
(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one
CID 59318581
3-hydroxy-4-methoxypentan-2-one
CID 100919894
(1,4-dibromo-3-methylbutan-2-yl) nitrate
CID 18714886
methyl (2S)-2-nitro-3-oxobutanoate
CID 99640380
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5-dioxohexan-3-yl) nitrate?
The IUPAC name of (4-hydroxy-2,5-dioxohexan-3-yl) nitrate (CID 71446575) is (4-hydroxy-2,5-dioxohexan-3-yl) nitrate.
What is the SMILES notation for (4-hydroxy-2,5-dioxohexan-3-yl) nitrate?
The canonical SMILES for (4-hydroxy-2,5-dioxohexan-3-yl) nitrate is CC(=O)C(O)C(O[N+](=O)[O-])C(C)=O.
What is the InChIKey of (4-hydroxy-2,5-dioxohexan-3-yl) nitrate?
The InChIKey is RIAXLSFOKCMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6/c1-3(8)5(10)6(4(2)9)13-7(11)12/h5-6,10H,1-2H3.
What are the key properties of (4-hydroxy-2,5-dioxohexan-3-yl) nitrate?
(4-hydroxy-2,5-dioxohexan-3-yl) nitrate has a molecular weight of 191.14 g/mol, XLogP of -0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-dioxohexan-3-yl) nitrate is sourced from PubChem (CID 71446575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).