3-methyliminopropanal

C4H7NO — CID 22943644

IUPAC3-methyliminopropanal
SMILESC/N=C/CC=O
InChIInChI=1S/C4H7NO/c1-5-3-2-4-6/h3-4H,2H2,1H3/b5-3+
InChIKeyJPPWQUNCGSXDFZ-HWKANZROSA-N
MW85.11 g/mol
LogP0.28
Rot. Bonds2

About 3-methyliminopropanal

3-methyliminopropanal (PubChem CID 22943644) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 3-methyliminopropanal.

Molecular Properties

Compound Name3-methyliminopropanal
PubChem CID22943644
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name3-methyliminopropanal
SMILESC/N=C/CC=O
InChIInChI=1S/C4H7NO/c1-5-3-2-4-6/h3-4H,2H2,1H3/b5-3+
InChIKeyJPPWQUNCGSXDFZ-HWKANZROSA-N
XLogP0.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyliminopropanal?
The IUPAC name of 3-methyliminopropanal (CID 22943644) is 3-methyliminopropanal.
What is the SMILES notation for 3-methyliminopropanal?
The canonical SMILES for 3-methyliminopropanal is C/N=C/CC=O.
What is the InChIKey of 3-methyliminopropanal?
The InChIKey is JPPWQUNCGSXDFZ-HWKANZROSA-N. The full InChI is InChI=1S/C4H7NO/c1-5-3-2-4-6/h3-4H,2H2,1H3/b5-3+.
What are the key properties of 3-methyliminopropanal?
3-methyliminopropanal has a molecular weight of 85.11 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminopropanal is sourced from PubChem (CID 22943644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).