4-phenyliminobutanal

C10H11NO — CID 162303363

IUPAC4-phenyliminobutanal
SMILESO=CCC/C=N/c1ccccc1
InChIInChI=1S/C10H11NO/c12-9-5-4-8-11-10-6-2-1-3-7-10/h1-3,6-9H,4-5H2/b11-8+
InChIKeyIUWXVZKUBCPZKS-DHZHZOJOSA-N
MW161.20 g/mol
LogP2.37
Rot. Bonds4

About 4-phenyliminobutanal

4-phenyliminobutanal (PubChem CID 162303363) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 4-phenyliminobutanal.

Molecular Properties

Compound Name4-phenyliminobutanal
PubChem CID162303363
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name4-phenyliminobutanal
SMILESO=CCC/C=N/c1ccccc1
InChIInChI=1S/C10H11NO/c12-9-5-4-8-11-10-6-2-1-3-7-10/h1-3,6-9H,4-5H2/b11-8+
InChIKeyIUWXVZKUBCPZKS-DHZHZOJOSA-N
XLogP2.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.37
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-phenyliminobutanal?
The IUPAC name of 4-phenyliminobutanal (CID 162303363) is 4-phenyliminobutanal.
What is the SMILES notation for 4-phenyliminobutanal?
The canonical SMILES for 4-phenyliminobutanal is O=CCC/C=N/c1ccccc1.
What is the InChIKey of 4-phenyliminobutanal?
The InChIKey is IUWXVZKUBCPZKS-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H11NO/c12-9-5-4-8-11-10-6-2-1-3-7-10/h1-3,6-9H,4-5H2/b11-8+.
What are the key properties of 4-phenyliminobutanal?
4-phenyliminobutanal has a molecular weight of 161.20 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyliminobutanal is sourced from PubChem (CID 162303363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).