1-iminopent-3-en-2-one

C5H7NO — CID 56995358

IUPAC1-iminopent-3-en-2-one
SMILES[H]/N=C/C(=O)C=CC
InChIInChI=1S/C5H7NO/c1-2-3-5(7)4-6/h2-4,6H,1H3/b3-2?,6-4+
InChIKeyQEIDGTYLNUXQGG-KMSZJSRBSA-N
MW97.12 g/mol
LogP0.78
Rot. Bonds2

About 1-iminopent-3-en-2-one

1-iminopent-3-en-2-one (PubChem CID 56995358) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 1-iminopent-3-en-2-one.

Molecular Properties

Compound Name1-iminopent-3-en-2-one
PubChem CID56995358
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name1-iminopent-3-en-2-one
SMILES[H]/N=C/C(=O)C=CC
InChIInChI=1S/C5H7NO/c1-2-3-5(7)4-6/h2-4,6H,1H3/b3-2?,6-4+
InChIKeyQEIDGTYLNUXQGG-KMSZJSRBSA-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': '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 1-iminopent-3-en-2-one?
The IUPAC name of 1-iminopent-3-en-2-one (CID 56995358) is 1-iminopent-3-en-2-one.
What is the SMILES notation for 1-iminopent-3-en-2-one?
The canonical SMILES for 1-iminopent-3-en-2-one is [H]/N=C/C(=O)C=CC.
What is the InChIKey of 1-iminopent-3-en-2-one?
The InChIKey is QEIDGTYLNUXQGG-KMSZJSRBSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-3-5(7)4-6/h2-4,6H,1H3/b3-2?,6-4+.
What are the key properties of 1-iminopent-3-en-2-one?
1-iminopent-3-en-2-one 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 1-iminopent-3-en-2-one is sourced from PubChem (CID 56995358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).