(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate

C5H9NO5 — CID 177417708

IUPAC(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate
SMILESC=CC(C)(CO)OO[N+](=O)[O-]
InChIInChI=1S/C5H9NO5/c1-3-5(2,4-7)10-11-6(8)9/h3,7H,1,4H2,2H3
InChIKeyJVISMUPYUDYFPB-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.06
Rot. Bonds5

About (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate

(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate (PubChem CID 177417708) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate.

Molecular Properties

Compound Name(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate
PubChem CID177417708
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate
SMILESC=CC(C)(CO)OO[N+](=O)[O-]
InChIInChI=1S/C5H9NO5/c1-3-5(2,4-7)10-11-6(8)9/h3,7H,1,4H2,2H3
InChIKeyJVISMUPYUDYFPB-UHFFFAOYSA-N
XLogP0.06
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(3-methylbut-3-enoxy)but-3-en-1-ol
CID 164680699
2-methyl-2-pent-4-enoxybut-3-en-1-ol
CID 20697432
(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
CID 15102946
trichloromethoxy nitrate
CID 13380264
3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile
CID 100946655
2-(6-methoxyhexoxy)-2-methylbut-3-en-1-ol
CID 170336565
2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
CID 102249478
bis(3-methylpent-1-en-3-yl) carbonate
CID 174555873
[dichloro(fluoro)methoxy] nitrate
CID 522385
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
2-(hydroxymethyl)-2-nitropropane-1,3-diol;prop-2-enylsilane
CID 174453521
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate?
The IUPAC name of (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate (CID 177417708) is (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate.
What is the SMILES notation for (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate?
The canonical SMILES for (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate is C=CC(C)(CO)OO[N+](=O)[O-].
What is the InChIKey of (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate?
The InChIKey is JVISMUPYUDYFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5/c1-3-5(2,4-7)10-11-6(8)9/h3,7H,1,4H2,2H3.
What are the key properties of (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate?
(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate has a molecular weight of 163.13 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate is sourced from PubChem (CID 177417708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).