[(E)-but-2-enyl] nitrate

C4H7NO3 — CID 86583285

IUPAC[(E)-but-2-enyl] nitrate
SMILESC/C=C/CO[N+](=O)[O-]
InChIInChI=1S/C4H7NO3/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3/b3-2+
InChIKeyXQUMFJXTQSAEHZ-NSCUHMNNSA-N
MW117.10 g/mol
LogP0.77
Rot. Bonds3

About [(E)-but-2-enyl] nitrate

[(E)-but-2-enyl] nitrate (PubChem CID 86583285) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is [(E)-but-2-enyl] nitrate.

Molecular Properties

Compound Name[(E)-but-2-enyl] nitrate
PubChem CID86583285
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name[(E)-but-2-enyl] nitrate
SMILESC/C=C/CO[N+](=O)[O-]
InChIInChI=1S/C4H7NO3/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3/b3-2+
InChIKeyXQUMFJXTQSAEHZ-NSCUHMNNSA-N
XLogP0.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.77
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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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] nitrate?
The IUPAC name of [(E)-but-2-enyl] nitrate (CID 86583285) is [(E)-but-2-enyl] nitrate.
What is the SMILES notation for [(E)-but-2-enyl] nitrate?
The canonical SMILES for [(E)-but-2-enyl] nitrate is C/C=C/CO[N+](=O)[O-].
What is the InChIKey of [(E)-but-2-enyl] nitrate?
The InChIKey is XQUMFJXTQSAEHZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H7NO3/c1-2-3-4-8-5(6)7/h2-3H,4H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] nitrate?
[(E)-but-2-enyl] nitrate has a molecular weight of 117.10 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] nitrate is sourced from PubChem (CID 86583285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).