4-methyliminobut-2-enal

C5H7NO — CID 123497625

IUPAC4-methyliminobut-2-enal
SMILESC/N=C/C=CC=O
InChIInChI=1S/C5H7NO/c1-6-4-2-3-5-7/h2-5H,1H3/b3-2?,6-4+
InChIKeyPRWAVXJSOZXEBG-KMSZJSRBSA-N
MW97.12 g/mol
LogP0.44
Rot. Bonds2

About 4-methyliminobut-2-enal

4-methyliminobut-2-enal (PubChem CID 123497625) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 4-methyliminobut-2-enal.

Molecular Properties

Compound Name4-methyliminobut-2-enal
PubChem CID123497625
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name4-methyliminobut-2-enal
SMILESC/N=C/C=CC=O
InChIInChI=1S/C5H7NO/c1-6-4-2-3-5-7/h2-5H,1H3/b3-2?,6-4+
InChIKeyPRWAVXJSOZXEBG-KMSZJSRBSA-N
XLogP0.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.44
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 4-methyliminobut-2-enal?
The IUPAC name of 4-methyliminobut-2-enal (CID 123497625) is 4-methyliminobut-2-enal.
What is the SMILES notation for 4-methyliminobut-2-enal?
The canonical SMILES for 4-methyliminobut-2-enal is C/N=C/C=CC=O.
What is the InChIKey of 4-methyliminobut-2-enal?
The InChIKey is PRWAVXJSOZXEBG-KMSZJSRBSA-N. The full InChI is InChI=1S/C5H7NO/c1-6-4-2-3-5-7/h2-5H,1H3/b3-2?,6-4+.
What are the key properties of 4-methyliminobut-2-enal?
4-methyliminobut-2-enal has a molecular weight of 97.12 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyliminobut-2-enal is sourced from PubChem (CID 123497625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).