3-methylbut-2-enyl nitrate

C5H9NO3 — CID 10219448

IUPAC3-methylbut-2-enyl nitrate
SMILESCC(C)=CCO[N+](=O)[O-]
InChIInChI=1S/C5H9NO3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3
InChIKeyJGPSMIZUBRLMOI-UHFFFAOYSA-N
MW131.13 g/mol
LogP1.16
Rot. Bonds3

About 3-methylbut-2-enyl nitrate

3-methylbut-2-enyl nitrate (PubChem CID 10219448) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 3-methylbut-2-enyl nitrate.

Molecular Properties

Compound Name3-methylbut-2-enyl nitrate
PubChem CID10219448
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name3-methylbut-2-enyl nitrate
SMILESCC(C)=CCO[N+](=O)[O-]
InChIInChI=1S/C5H9NO3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3
InChIKeyJGPSMIZUBRLMOI-UHFFFAOYSA-N
XLogP1.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
CID 23263221
3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
CID 174360920
bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate
CID 166721713
hydroxylamine;prop-2-enyl nitrate
CID 173242040
3-methylbut-2-enyl acetate
CID 87304509
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
copper;ethyl nitrate
CID 146280081
3-methylbut-2-enoxyphosphane
CID 122609707
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 25245635

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl nitrate?
The IUPAC name of 3-methylbut-2-enyl nitrate (CID 10219448) is 3-methylbut-2-enyl nitrate.
What is the SMILES notation for 3-methylbut-2-enyl nitrate?
The canonical SMILES for 3-methylbut-2-enyl nitrate is CC(C)=CCO[N+](=O)[O-].
What is the InChIKey of 3-methylbut-2-enyl nitrate?
The InChIKey is JGPSMIZUBRLMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl nitrate?
3-methylbut-2-enyl nitrate has a molecular weight of 131.13 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl nitrate is sourced from PubChem (CID 10219448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).