5-iminopentan-2-one

C5H9NO — CID 23535290

IUPAC5-iminopentan-2-one
SMILES[H]/N=C/CCC(C)=O
InChIInChI=1S/C5H9NO/c1-5(7)3-2-4-6/h4,6H,2-3H2,1H3/b6-4+
InChIKeyCMBRDEWHOOXPHM-GQCTYLIASA-N
MW99.13 g/mol
LogP1.01
Rot. Bonds3

About 5-iminopentan-2-one

5-iminopentan-2-one (PubChem CID 23535290) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 5-iminopentan-2-one.

Molecular Properties

Compound Name5-iminopentan-2-one
PubChem CID23535290
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name5-iminopentan-2-one
SMILES[H]/N=C/CCC(C)=O
InChIInChI=1S/C5H9NO/c1-5(7)3-2-4-6/h4,6H,2-3H2,1H3/b6-4+
InChIKeyCMBRDEWHOOXPHM-GQCTYLIASA-N
XLogP1.01
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iminopentan-2-one?
The IUPAC name of 5-iminopentan-2-one (CID 23535290) is 5-iminopentan-2-one.
What is the SMILES notation for 5-iminopentan-2-one?
The canonical SMILES for 5-iminopentan-2-one is [H]/N=C/CCC(C)=O.
What is the InChIKey of 5-iminopentan-2-one?
The InChIKey is CMBRDEWHOOXPHM-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO/c1-5(7)3-2-4-6/h4,6H,2-3H2,1H3/b6-4+.
What are the key properties of 5-iminopentan-2-one?
5-iminopentan-2-one has a molecular weight of 99.13 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminopentan-2-one is sourced from PubChem (CID 23535290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).