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

C6H8N2O — CID 143208002

IUPAC(E)-3-(2-methyliminoethylideneamino)prop-2-enal
SMILESC/N=C/C=N/C=C/C=O
InChIInChI=1S/C6H8N2O/c1-7-4-5-8-3-2-6-9/h2-6H,1H3/b3-2+,7-4+,8-5+
InChIKeyYRPIAKIDIQFQTH-HSISCLFQSA-N
MW124.14 g/mol
LogP0.47
Rot. Bonds3

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

(E)-3-(2-methyliminoethylideneamino)prop-2-enal (PubChem CID 143208002) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is (E)-3-(2-methyliminoethylideneamino)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-methyliminoethylideneamino)prop-2-enal
PubChem CID143208002
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name(E)-3-(2-methyliminoethylideneamino)prop-2-enal
SMILESC/N=C/C=N/C=C/C=O
InChIInChI=1S/C6H8N2O/c1-7-4-5-8-3-2-6-9/h2-6H,1H3/b3-2+,7-4+,8-5+
InChIKeyYRPIAKIDIQFQTH-HSISCLFQSA-N
XLogP0.47
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N'-ethylidene-N-methylprop-2-ene-1,3-diimine
CID 91250307
(E)-3-(prop-2-ynylideneamino)prop-2-enal
CID 131236791
2-[(Z)-2-(dimethylamino)ethenyl]iminoacetaldehyde
CID 143328356
but-2-enedial;copper
CID 174314977
N-(2-formyliminoethylidene)formamide
CID 88538309
(Z)-3-(ethenylideneamino)prop-2-enal
CID 101375578
(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
(Z)-N-methyl-3-methylsulfanylprop-2-en-1-imine
CID 88945658
(2Z,4Z)-N-methylhexa-2,4-dien-1-imine
CID 88859437
but-2-enal;hydron
CID 174715160
but-2-enal;chromium
CID 174881364
N-[(1S)-1-aminoethyl]-N-[(Z)-3-methyliminoprop-1-enyl]formamide
CID 134448182

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyliminoethylideneamino)prop-2-enal?
The IUPAC name of (E)-3-(2-methyliminoethylideneamino)prop-2-enal (CID 143208002) is (E)-3-(2-methyliminoethylideneamino)prop-2-enal.
What is the SMILES notation for (E)-3-(2-methyliminoethylideneamino)prop-2-enal?
The canonical SMILES for (E)-3-(2-methyliminoethylideneamino)prop-2-enal is C/N=C/C=N/C=C/C=O.
What is the InChIKey of (E)-3-(2-methyliminoethylideneamino)prop-2-enal?
The InChIKey is YRPIAKIDIQFQTH-HSISCLFQSA-N. The full InChI is InChI=1S/C6H8N2O/c1-7-4-5-8-3-2-6-9/h2-6H,1H3/b3-2+,7-4+,8-5+.
What are the key properties of (E)-3-(2-methyliminoethylideneamino)prop-2-enal?
(E)-3-(2-methyliminoethylideneamino)prop-2-enal has a molecular weight of 124.14 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyliminoethylideneamino)prop-2-enal is sourced from PubChem (CID 143208002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).