5-iminopent-2-enal

C5H7NO — CID 91398260

IUPAC5-iminopent-2-enal
SMILES[H]/N=C/CC=CC=O
InChIInChI=1S/C5H7NO/c6-4-2-1-3-5-7/h1,3-6H,2H2/b3-1?,6-4+
InChIKeyGRRSBHKUOTYBQL-WMBAVETBSA-N
MW97.12 g/mol
LogP0.78
Rot. Bonds3

About 5-iminopent-2-enal

5-iminopent-2-enal (PubChem CID 91398260) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 5-iminopent-2-enal.

Molecular Properties

Compound Name5-iminopent-2-enal
PubChem CID91398260
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name5-iminopent-2-enal
SMILES[H]/N=C/CC=CC=O
InChIInChI=1S/C5H7NO/c6-4-2-1-3-5-7/h1,3-6H,2H2/b3-1?,6-4+
InChIKeyGRRSBHKUOTYBQL-WMBAVETBSA-N
XLogP0.78
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.78
H-Bond Donors ≤ 51
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 5-iminopent-2-enal?
The IUPAC name of 5-iminopent-2-enal (CID 91398260) is 5-iminopent-2-enal.
What is the SMILES notation for 5-iminopent-2-enal?
The canonical SMILES for 5-iminopent-2-enal is [H]/N=C/CC=CC=O.
What is the InChIKey of 5-iminopent-2-enal?
The InChIKey is GRRSBHKUOTYBQL-WMBAVETBSA-N. The full InChI is InChI=1S/C5H7NO/c6-4-2-1-3-5-7/h1,3-6H,2H2/b3-1?,6-4+.
What are the key properties of 5-iminopent-2-enal?
5-iminopent-2-enal has a molecular weight of 97.12 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminopent-2-enal is sourced from PubChem (CID 91398260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).