7-methyliminohepta-2,5-dienal

C8H11NO — CID 58625614

IUPAC7-methyliminohepta-2,5-dienal
SMILESC/N=C/C=CCC=CC=O
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h3-8H,2H2,1H3/b5-3?,6-4?,9-7+
InChIKeyPYWAARBWBUXGQW-CZCXMBDMSA-N
MW137.18 g/mol
LogP1.39
Rot. Bonds4

About 7-methyliminohepta-2,5-dienal

7-methyliminohepta-2,5-dienal (PubChem CID 58625614) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 7-methyliminohepta-2,5-dienal.

Molecular Properties

Compound Name7-methyliminohepta-2,5-dienal
PubChem CID58625614
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name7-methyliminohepta-2,5-dienal
SMILESC/N=C/C=CCC=CC=O
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h3-8H,2H2,1H3/b5-3?,6-4?,9-7+
InChIKeyPYWAARBWBUXGQW-CZCXMBDMSA-N
XLogP1.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.39
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 7-methyliminohepta-2,5-dienal?
The IUPAC name of 7-methyliminohepta-2,5-dienal (CID 58625614) is 7-methyliminohepta-2,5-dienal.
What is the SMILES notation for 7-methyliminohepta-2,5-dienal?
The canonical SMILES for 7-methyliminohepta-2,5-dienal is C/N=C/C=CCC=CC=O.
What is the InChIKey of 7-methyliminohepta-2,5-dienal?
The InChIKey is PYWAARBWBUXGQW-CZCXMBDMSA-N. The full InChI is InChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h3-8H,2H2,1H3/b5-3?,6-4?,9-7+.
What are the key properties of 7-methyliminohepta-2,5-dienal?
7-methyliminohepta-2,5-dienal has a molecular weight of 137.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyliminohepta-2,5-dienal is sourced from PubChem (CID 58625614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).