(E)-3-(prop-2-ynylideneamino)prop-2-enal

C6H5NO — CID 131236791

IUPAC(E)-3-(prop-2-ynylideneamino)prop-2-enal
SMILESC#C/C=N/C=C/C=O
InChIInChI=1S/C6H5NO/c1-2-4-7-5-3-6-8/h1,3-6H/b5-3+,7-4+
InChIKeyGNYXZLKEGXWMCF-HJIKTHEYSA-N
MW107.11 g/mol
LogP0.40
Rot. Bonds2

About (E)-3-(prop-2-ynylideneamino)prop-2-enal

(E)-3-(prop-2-ynylideneamino)prop-2-enal (PubChem CID 131236791) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is (E)-3-(prop-2-ynylideneamino)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(prop-2-ynylideneamino)prop-2-enal
PubChem CID131236791
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name(E)-3-(prop-2-ynylideneamino)prop-2-enal
SMILESC#C/C=N/C=C/C=O
InChIInChI=1S/C6H5NO/c1-2-4-7-5-3-6-8/h1,3-6H/b5-3+,7-4+
InChIKeyGNYXZLKEGXWMCF-HJIKTHEYSA-N
XLogP0.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(prop-2-ynylideneamino)prop-2-enal?
The IUPAC name of (E)-3-(prop-2-ynylideneamino)prop-2-enal (CID 131236791) is (E)-3-(prop-2-ynylideneamino)prop-2-enal.
What is the SMILES notation for (E)-3-(prop-2-ynylideneamino)prop-2-enal?
The canonical SMILES for (E)-3-(prop-2-ynylideneamino)prop-2-enal is C#C/C=N/C=C/C=O.
What is the InChIKey of (E)-3-(prop-2-ynylideneamino)prop-2-enal?
The InChIKey is GNYXZLKEGXWMCF-HJIKTHEYSA-N. The full InChI is InChI=1S/C6H5NO/c1-2-4-7-5-3-6-8/h1,3-6H/b5-3+,7-4+.
What are the key properties of (E)-3-(prop-2-ynylideneamino)prop-2-enal?
(E)-3-(prop-2-ynylideneamino)prop-2-enal has a molecular weight of 107.11 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(prop-2-ynylideneamino)prop-2-enal is sourced from PubChem (CID 131236791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).