2-iminopent-3-enal

C5H7NO — CID 142606621

IUPAC2-iminopent-3-enal
SMILES[H]/N=C(/C=O)C=CC
InChIInChI=1S/C5H7NO/c1-2-3-5(6)4-7/h2-4,6H,1H3/b3-2?,6-5+
InChIKeyXETVXZDDRUJABU-KXYQGZHVSA-N
MW97.12 g/mol
LogP0.78
Rot. Bonds2

About 2-iminopent-3-enal

2-iminopent-3-enal (PubChem CID 142606621) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 2-iminopent-3-enal.

Molecular Properties

Compound Name2-iminopent-3-enal
PubChem CID142606621
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name2-iminopent-3-enal
SMILES[H]/N=C(/C=O)C=CC
InChIInChI=1S/C5H7NO/c1-2-3-5(6)4-7/h2-4,6H,1H3/b3-2?,6-5+
InChIKeyXETVXZDDRUJABU-KXYQGZHVSA-N
XLogP0.78
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminopent-3-enal?
The IUPAC name of 2-iminopent-3-enal (CID 142606621) is 2-iminopent-3-enal.
What is the SMILES notation for 2-iminopent-3-enal?
The canonical SMILES for 2-iminopent-3-enal is [H]/N=C(/C=O)C=CC.
What is the InChIKey of 2-iminopent-3-enal?
The InChIKey is XETVXZDDRUJABU-KXYQGZHVSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-3-5(6)4-7/h2-4,6H,1H3/b3-2?,6-5+.
What are the key properties of 2-iminopent-3-enal?
2-iminopent-3-enal has a molecular weight of 97.12 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminopent-3-enal is sourced from PubChem (CID 142606621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).