5-imino-1-(methylamino)pentan-2-one

C6H12N2O — CID 163516564

IUPAC5-imino-1-(methylamino)pentan-2-one
SMILES[H]/N=C/CCC(=O)CNC
InChIInChI=1S/C6H12N2O/c1-8-5-6(9)3-2-4-7/h4,7-8H,2-3,5H2,1H3/b7-4+
InChIKeySQHOBOGSJZDSKC-QPJJXVBHSA-N
MW128.17 g/mol
LogP0.20
Rot. Bonds5

About 5-imino-1-(methylamino)pentan-2-one

5-imino-1-(methylamino)pentan-2-one (PubChem CID 163516564) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-imino-1-(methylamino)pentan-2-one.

Molecular Properties

Compound Name5-imino-1-(methylamino)pentan-2-one
PubChem CID163516564
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name5-imino-1-(methylamino)pentan-2-one
SMILES[H]/N=C/CCC(=O)CNC
InChIInChI=1S/C6H12N2O/c1-8-5-6(9)3-2-4-7/h4,7-8H,2-3,5H2,1H3/b7-4+
InChIKeySQHOBOGSJZDSKC-QPJJXVBHSA-N
XLogP0.20
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

1-Imino-3-(methylamino)propan-2-one
CID 90787262
(3R)-6-imino-3-(methylamino)hexan-2-one
CID 156328355
Ethene;5-imino-1-(methylamino)pentan-2-one;uranium(2+)
CID 163516563
4-imino-N-methyl-2-oxobutanamide
CID 163947894
1-Amino-5-iminopentan-2-one
CID 163887647

Frequently Asked Questions

What is the IUPAC name of 5-imino-1-(methylamino)pentan-2-one?
The IUPAC name of 5-imino-1-(methylamino)pentan-2-one (CID 163516564) is 5-imino-1-(methylamino)pentan-2-one.
What is the SMILES notation for 5-imino-1-(methylamino)pentan-2-one?
The canonical SMILES for 5-imino-1-(methylamino)pentan-2-one is [H]/N=C/CCC(=O)CNC.
What is the InChIKey of 5-imino-1-(methylamino)pentan-2-one?
The InChIKey is SQHOBOGSJZDSKC-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H12N2O/c1-8-5-6(9)3-2-4-7/h4,7-8H,2-3,5H2,1H3/b7-4+.
What are the key properties of 5-imino-1-(methylamino)pentan-2-one?
5-imino-1-(methylamino)pentan-2-one has a molecular weight of 128.17 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-(methylamino)pentan-2-one is sourced from PubChem (CID 163516564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).