(E)-3-(methyldiazenyl)but-2-enal

C5H8N2O — CID 88939823

IUPAC(E)-3-(methyldiazenyl)but-2-enal
SMILESC/N=N/C(C)=C/C=O
InChIInChI=1S/C5H8N2O/c1-5(3-4-8)7-6-2/h3-4H,1-2H3/b5-3+,7-6+
InChIKeyYVZXNUKEHDADPH-TWTPFVCWSA-N
MW112.13 g/mol
LogP1.17
Rot. Bonds2

About (E)-3-(methyldiazenyl)but-2-enal

(E)-3-(methyldiazenyl)but-2-enal (PubChem CID 88939823) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is (E)-3-(methyldiazenyl)but-2-enal.

Molecular Properties

Compound Name(E)-3-(methyldiazenyl)but-2-enal
PubChem CID88939823
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name(E)-3-(methyldiazenyl)but-2-enal
SMILESC/N=N/C(C)=C/C=O
InChIInChI=1S/C5H8N2O/c1-5(3-4-8)7-6-2/h3-4H,1-2H3/b5-3+,7-6+
InChIKeyYVZXNUKEHDADPH-TWTPFVCWSA-N
XLogP1.17
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(methyldiazenyl)but-2-enal?
The IUPAC name of (E)-3-(methyldiazenyl)but-2-enal (CID 88939823) is (E)-3-(methyldiazenyl)but-2-enal.
What is the SMILES notation for (E)-3-(methyldiazenyl)but-2-enal?
The canonical SMILES for (E)-3-(methyldiazenyl)but-2-enal is C/N=N/C(C)=C/C=O.
What is the InChIKey of (E)-3-(methyldiazenyl)but-2-enal?
The InChIKey is YVZXNUKEHDADPH-TWTPFVCWSA-N. The full InChI is InChI=1S/C5H8N2O/c1-5(3-4-8)7-6-2/h3-4H,1-2H3/b5-3+,7-6+.
What are the key properties of (E)-3-(methyldiazenyl)but-2-enal?
(E)-3-(methyldiazenyl)but-2-enal has a molecular weight of 112.13 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methyldiazenyl)but-2-enal is sourced from PubChem (CID 88939823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).