(E)-2-ethyl-4-methyliminobut-2-enal

C7H11NO — CID 143560643

IUPAC(E)-2-ethyl-4-methyliminobut-2-enal
SMILESCC/C(C=O)=C\C=N\C
InChIInChI=1S/C7H11NO/c1-3-7(6-9)4-5-8-2/h4-6H,3H2,1-2H3/b7-4+,8-5+
InChIKeyXZAYWPXBXJWOFG-NSLJXJERSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds3

About (E)-2-ethyl-4-methyliminobut-2-enal

(E)-2-ethyl-4-methyliminobut-2-enal (PubChem CID 143560643) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-2-ethyl-4-methyliminobut-2-enal.

Molecular Properties

Compound Name(E)-2-ethyl-4-methyliminobut-2-enal
PubChem CID143560643
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-2-ethyl-4-methyliminobut-2-enal
SMILESCC/C(C=O)=C\C=N\C
InChIInChI=1S/C7H11NO/c1-3-7(6-9)4-5-8-2/h4-6H,3H2,1-2H3/b7-4+,8-5+
InChIKeyXZAYWPXBXJWOFG-NSLJXJERSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
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'}

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Related Compounds

2-Fluoro-2,3-dihydropyridine-4-carbaldehyde
CID 91190658
5,6-dihydro-2H-azepine-4-carbaldehyde
CID 90998321
2,3-Dihydropyridine-5-carbaldehyde
CID 53647127
2-Methyl-2,3-dihydropyridine-4-carbaldehyde
CID 88214887
2,3-Dihydropyridine-4-carbaldehyde
CID 88219546
2-Methyl-2,3-dihydropyridine-5-carbaldehyde
CID 90785021
(Z)-5-ethyliminopent-3-enal
CID 90848161
(E)-2-(methyliminomethyl)hept-2-enal
CID 118363149
(E)-3-methyl-5-methyliminopent-3-en-2-one
CID 123514111
3-Chloro-2-methylidene-5-methyliminopent-3-enal
CID 123571509
(E)-2-ethyl-4-methyliminopent-2-enal
CID 123712641
5-Methyl-2,5-dihydropyridine-3-carbaldehyde
CID 123736453

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-4-methyliminobut-2-enal?
The IUPAC name of (E)-2-ethyl-4-methyliminobut-2-enal (CID 143560643) is (E)-2-ethyl-4-methyliminobut-2-enal.
What is the SMILES notation for (E)-2-ethyl-4-methyliminobut-2-enal?
The canonical SMILES for (E)-2-ethyl-4-methyliminobut-2-enal is CC/C(C=O)=C\C=N\C.
What is the InChIKey of (E)-2-ethyl-4-methyliminobut-2-enal?
The InChIKey is XZAYWPXBXJWOFG-NSLJXJERSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-7(6-9)4-5-8-2/h4-6H,3H2,1-2H3/b7-4+,8-5+.
What are the key properties of (E)-2-ethyl-4-methyliminobut-2-enal?
(E)-2-ethyl-4-methyliminobut-2-enal has a molecular weight of 125.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4-methyliminobut-2-enal is sourced from PubChem (CID 143560643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).