(E)-3-diazenylbut-2-enal

C4H6N2O — CID 123898632

IUPAC(E)-3-diazenylbut-2-enal
SMILES[H]/N=N/C(C)=C/C=O
InChIInChI=1S/C4H6N2O/c1-4(6-5)2-3-7/h2-3,5H,1H3/b4-2+,6-5+
InChIKeyWMQVJLKFSNPOFV-WCOVXTEMSA-N
MW98.10 g/mol
LogP1.12
Rot. Bonds2

About (E)-3-diazenylbut-2-enal

(E)-3-diazenylbut-2-enal (PubChem CID 123898632) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is (E)-3-diazenylbut-2-enal.

Molecular Properties

Compound Name(E)-3-diazenylbut-2-enal
PubChem CID123898632
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC Name(E)-3-diazenylbut-2-enal
SMILES[H]/N=N/C(C)=C/C=O
InChIInChI=1S/C4H6N2O/c1-4(6-5)2-3-7/h2-3,5H,1H3/b4-2+,6-5+
InChIKeyWMQVJLKFSNPOFV-WCOVXTEMSA-N
XLogP1.12
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-diazenylbut-2-enal 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-Amino-2-butenal
CID 11837505
(Z)-3-aminobut-2-enal
CID 20850103
3-Aminobut-2-enal
CID 54234844
(E)-3-(methyldiazenyl)but-2-enal
CID 88939823

Frequently Asked Questions

What is the IUPAC name of (E)-3-diazenylbut-2-enal?
The IUPAC name of (E)-3-diazenylbut-2-enal (CID 123898632) is (E)-3-diazenylbut-2-enal.
What is the SMILES notation for (E)-3-diazenylbut-2-enal?
The canonical SMILES for (E)-3-diazenylbut-2-enal is [H]/N=N/C(C)=C/C=O.
What is the InChIKey of (E)-3-diazenylbut-2-enal?
The InChIKey is WMQVJLKFSNPOFV-WCOVXTEMSA-N. The full InChI is InChI=1S/C4H6N2O/c1-4(6-5)2-3-7/h2-3,5H,1H3/b4-2+,6-5+.
What are the key properties of (E)-3-diazenylbut-2-enal?
(E)-3-diazenylbut-2-enal has a molecular weight of 98.10 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-diazenylbut-2-enal is sourced from PubChem (CID 123898632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).