(E)-4-methyliminopent-2-enal

C6H9NO — CID 58915954

IUPAC(E)-4-methyliminopent-2-enal
SMILESC/N=C(C)/C=C/C=O
InChIInChI=1S/C6H9NO/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/b4-3+,7-6+
InChIKeyAOYJTEJADDRGBT-FZWLCVONSA-N
MW111.14 g/mol
LogP0.83
Rot. Bonds2

About (E)-4-methyliminopent-2-enal

(E)-4-methyliminopent-2-enal (PubChem CID 58915954) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E)-4-methyliminopent-2-enal.

Molecular Properties

Compound Name(E)-4-methyliminopent-2-enal
PubChem CID58915954
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E)-4-methyliminopent-2-enal
SMILESC/N=C(C)/C=C/C=O
InChIInChI=1S/C6H9NO/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/b4-3+,7-6+
InChIKeyAOYJTEJADDRGBT-FZWLCVONSA-N
XLogP0.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-methyliminopent-2-enal?
The IUPAC name of (E)-4-methyliminopent-2-enal (CID 58915954) is (E)-4-methyliminopent-2-enal.
What is the SMILES notation for (E)-4-methyliminopent-2-enal?
The canonical SMILES for (E)-4-methyliminopent-2-enal is C/N=C(C)/C=C/C=O.
What is the InChIKey of (E)-4-methyliminopent-2-enal?
The InChIKey is AOYJTEJADDRGBT-FZWLCVONSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/b4-3+,7-6+.
What are the key properties of (E)-4-methyliminopent-2-enal?
(E)-4-methyliminopent-2-enal has a molecular weight of 111.14 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyliminopent-2-enal is sourced from PubChem (CID 58915954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).