[(E)-3-methyl-4-nitrobut-2-enyl] nitrate

C5H8N2O5 — CID 23263221

IUPAC[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
SMILESC/C(=C\CO[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c1-5(4-6(8)9)2-3-12-7(10)11/h2H,3-4H2,1H3/b5-2+
InChIKeyGSPPBSOWVRXZAC-GORDUTHDSA-N
MW176.13 g/mol
LogP0.42
Rot. Bonds5

About [(E)-3-methyl-4-nitrobut-2-enyl] nitrate

[(E)-3-methyl-4-nitrobut-2-enyl] nitrate (PubChem CID 23263221) has the molecular formula C5H8N2O5 and a molecular weight of 176.13 g/mol. Its IUPAC name is [(E)-3-methyl-4-nitrobut-2-enyl] nitrate.

Molecular Properties

Compound Name[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
PubChem CID23263221
Molecular FormulaC5H8N2O5
Molecular Weight176.13 g/mol
Exact Mass176.04
IUPAC Name[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
SMILESC/C(=C\CO[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c1-5(4-6(8)9)2-3-12-7(10)11/h2H,3-4H2,1H3/b5-2+
InChIKeyGSPPBSOWVRXZAC-GORDUTHDSA-N
XLogP0.42
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 50.42
H-Bond Donors ≤ 50
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'}

Analyze [(E)-3-methyl-4-nitrobut-2-enyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbut-2-enyl nitrate
CID 10219448
(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
(3-methyl-4-nitrobut-2-enyl)phosphonic acid
CID 173442339
iron;2-nitroacetate;diacetate
CID 173438416
hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441559
3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441540
hydroxylamine;prop-2-enyl nitrate
CID 173242040
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
copper;ethyl nitrate
CID 146280081
bis(2-nitroacetate);palladium(2+)
CID 175981842

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-nitrobut-2-enyl] nitrate?
The IUPAC name of [(E)-3-methyl-4-nitrobut-2-enyl] nitrate (CID 23263221) is [(E)-3-methyl-4-nitrobut-2-enyl] nitrate.
What is the SMILES notation for [(E)-3-methyl-4-nitrobut-2-enyl] nitrate?
The canonical SMILES for [(E)-3-methyl-4-nitrobut-2-enyl] nitrate is C/C(=C\CO[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of [(E)-3-methyl-4-nitrobut-2-enyl] nitrate?
The InChIKey is GSPPBSOWVRXZAC-GORDUTHDSA-N. The full InChI is InChI=1S/C5H8N2O5/c1-5(4-6(8)9)2-3-12-7(10)11/h2H,3-4H2,1H3/b5-2+.
What are the key properties of [(E)-3-methyl-4-nitrobut-2-enyl] nitrate?
[(E)-3-methyl-4-nitrobut-2-enyl] nitrate has a molecular weight of 176.13 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-nitrobut-2-enyl] nitrate is sourced from PubChem (CID 23263221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).