azane;prop-2-enyl nitrate

C3H8N2O3 — CID 87148434

IUPACazane;prop-2-enyl nitrate
SMILESC=CCO[N+](=O)[O-].N
InChIInChI=1S/C3H5NO3.H3N/c1-2-3-7-4(5)6;/h2H,1,3H2;1H3
InChIKeyDNOJIPUJPYNVIL-UHFFFAOYSA-N
MW120.11 g/mol
LogP0.54
Rot. Bonds3

About azane;prop-2-enyl nitrate

azane;prop-2-enyl nitrate (PubChem CID 87148434) has the molecular formula C3H8N2O3 and a molecular weight of 120.11 g/mol. Its IUPAC name is azane;prop-2-enyl nitrate.

Molecular Properties

Compound Nameazane;prop-2-enyl nitrate
PubChem CID87148434
Molecular FormulaC3H8N2O3
Molecular Weight120.11 g/mol
Exact Mass120.05
IUPAC Nameazane;prop-2-enyl nitrate
SMILESC=CCO[N+](=O)[O-].N
InChIInChI=1S/C3H5NO3.H3N/c1-2-3-7-4(5)6;/h2H,1,3H2;1H3
InChIKeyDNOJIPUJPYNVIL-UHFFFAOYSA-N
XLogP0.54
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of azane;prop-2-enyl nitrate?
The IUPAC name of azane;prop-2-enyl nitrate (CID 87148434) is azane;prop-2-enyl nitrate.
What is the SMILES notation for azane;prop-2-enyl nitrate?
The canonical SMILES for azane;prop-2-enyl nitrate is C=CCO[N+](=O)[O-].N.
What is the InChIKey of azane;prop-2-enyl nitrate?
The InChIKey is DNOJIPUJPYNVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3.H3N/c1-2-3-7-4(5)6;/h2H,1,3H2;1H3.
What are the key properties of azane;prop-2-enyl nitrate?
azane;prop-2-enyl nitrate has a molecular weight of 120.11 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;prop-2-enyl nitrate is sourced from PubChem (CID 87148434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).