4-methyliminobutanal

C5H9NO — CID 58855667

IUPAC4-methyliminobutanal
SMILESC/N=C/CCC=O
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5-7/h4-5H,2-3H2,1H3/b6-4+
InChIKeySSVHEUSZOGCXAM-GQCTYLIASA-N
MW99.13 g/mol
LogP0.67
Rot. Bonds3

About 4-methyliminobutanal

4-methyliminobutanal (PubChem CID 58855667) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 4-methyliminobutanal.

Molecular Properties

Compound Name4-methyliminobutanal
PubChem CID58855667
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name4-methyliminobutanal
SMILESC/N=C/CCC=O
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5-7/h4-5H,2-3H2,1H3/b6-4+
InChIKeySSVHEUSZOGCXAM-GQCTYLIASA-N
XLogP0.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyliminobutanal?
The IUPAC name of 4-methyliminobutanal (CID 58855667) is 4-methyliminobutanal.
What is the SMILES notation for 4-methyliminobutanal?
The canonical SMILES for 4-methyliminobutanal is C/N=C/CCC=O.
What is the InChIKey of 4-methyliminobutanal?
The InChIKey is SSVHEUSZOGCXAM-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO/c1-6-4-2-3-5-7/h4-5H,2-3H2,1H3/b6-4+.
What are the key properties of 4-methyliminobutanal?
4-methyliminobutanal has a molecular weight of 99.13 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyliminobutanal is sourced from PubChem (CID 58855667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).