4-imino-3-(methylamino)pentan-2-one

C6H12N2O — CID 54015151

IUPAC4-imino-3-(methylamino)pentan-2-one
SMILES[H]/N=C(\C)C(NC)C(C)=O
InChIInChI=1S/C6H12N2O/c1-4(7)6(8-3)5(2)9/h6-8H,1-3H3/b7-4+
InChIKeyZBKXISQRMQVJQK-QPJJXVBHSA-N
MW128.17 g/mol
LogP0.20
Rot. Bonds3

About 4-imino-3-(methylamino)pentan-2-one

4-imino-3-(methylamino)pentan-2-one (PubChem CID 54015151) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-imino-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name4-imino-3-(methylamino)pentan-2-one
PubChem CID54015151
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name4-imino-3-(methylamino)pentan-2-one
SMILES[H]/N=C(\C)C(NC)C(C)=O
InChIInChI=1S/C6H12N2O/c1-4(7)6(8-3)5(2)9/h6-8H,1-3H3/b7-4+
InChIKeyZBKXISQRMQVJQK-QPJJXVBHSA-N
XLogP0.20
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-imino-3-(methylamino)pentan-2-one?
The IUPAC name of 4-imino-3-(methylamino)pentan-2-one (CID 54015151) is 4-imino-3-(methylamino)pentan-2-one.
What is the SMILES notation for 4-imino-3-(methylamino)pentan-2-one?
The canonical SMILES for 4-imino-3-(methylamino)pentan-2-one is [H]/N=C(\C)C(NC)C(C)=O.
What is the InChIKey of 4-imino-3-(methylamino)pentan-2-one?
The InChIKey is ZBKXISQRMQVJQK-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H12N2O/c1-4(7)6(8-3)5(2)9/h6-8H,1-3H3/b7-4+.
What are the key properties of 4-imino-3-(methylamino)pentan-2-one?
4-imino-3-(methylamino)pentan-2-one has a molecular weight of 128.17 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-(methylamino)pentan-2-one is sourced from PubChem (CID 54015151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).