1-cyanoprop-2-enyl(oxo)azanium

C4H5N2O+ — CID 173347899

IUPAC1-cyanoprop-2-enyl(oxo)azanium
SMILESC=CC(C#N)[NH+]=O
InChIInChI=1S/C4H4N2O/c1-2-4(3-5)6-7/h2,4H,1H2/p+1
InChIKeyMMEUFLPUWUIDJL-UHFFFAOYSA-O
MW97.10 g/mol
LogP-1.09
Rot. Bonds2

About 1-cyanoprop-2-enyl(oxo)azanium

1-cyanoprop-2-enyl(oxo)azanium (PubChem CID 173347899) has the molecular formula C4H5N2O+ and a molecular weight of 97.10 g/mol. Its IUPAC name is 1-cyanoprop-2-enyl(oxo)azanium.

Molecular Properties

Compound Name1-cyanoprop-2-enyl(oxo)azanium
PubChem CID173347899
Molecular FormulaC4H5N2O+
Molecular Weight97.10 g/mol
Exact Mass97.04
IUPAC Name1-cyanoprop-2-enyl(oxo)azanium
SMILESC=CC(C#N)[NH+]=O
InChIInChI=1S/C4H4N2O/c1-2-4(3-5)6-7/h2,4H,1H2/p+1
InChIKeyMMEUFLPUWUIDJL-UHFFFAOYSA-O
XLogP-1.09
TPSA54.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.10
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoprop-2-enyl(oxo)azanium?
The IUPAC name of 1-cyanoprop-2-enyl(oxo)azanium (CID 173347899) is 1-cyanoprop-2-enyl(oxo)azanium.
What is the SMILES notation for 1-cyanoprop-2-enyl(oxo)azanium?
The canonical SMILES for 1-cyanoprop-2-enyl(oxo)azanium is C=CC(C#N)[NH+]=O.
What is the InChIKey of 1-cyanoprop-2-enyl(oxo)azanium?
The InChIKey is MMEUFLPUWUIDJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H4N2O/c1-2-4(3-5)6-7/h2,4H,1H2/p+1.
What are the key properties of 1-cyanoprop-2-enyl(oxo)azanium?
1-cyanoprop-2-enyl(oxo)azanium has a molecular weight of 97.10 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoprop-2-enyl(oxo)azanium is sourced from PubChem (CID 173347899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).