5-imino-3-(methylamino)hexan-2-one

C7H14N2O — CID 20827830

IUPAC5-imino-3-(methylamino)hexan-2-one
SMILES[H]/N=C(\C)CC(NC)C(C)=O
InChIInChI=1S/C7H14N2O/c1-5(8)4-7(9-3)6(2)10/h7-9H,4H2,1-3H3/b8-5+
InChIKeyJQHQWJBHNKFUFD-VMPITWQZSA-N
MW142.20 g/mol
LogP0.59
Rot. Bonds4

About 5-imino-3-(methylamino)hexan-2-one

5-imino-3-(methylamino)hexan-2-one (PubChem CID 20827830) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-imino-3-(methylamino)hexan-2-one.

Molecular Properties

Compound Name5-imino-3-(methylamino)hexan-2-one
PubChem CID20827830
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name5-imino-3-(methylamino)hexan-2-one
SMILES[H]/N=C(\C)CC(NC)C(C)=O
InChIInChI=1S/C7H14N2O/c1-5(8)4-7(9-3)6(2)10/h7-9H,4H2,1-3H3/b8-5+
InChIKeyJQHQWJBHNKFUFD-VMPITWQZSA-N
XLogP0.59
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.59
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

3-(Methylamino)hexan-2-one
CID 18345560
4-Imino-3-(methylamino)pentan-2-one
CID 54015151
(3S)-5-imino-3-(methylamino)hexan-2-one
CID 59059982
(3S)-3-(methylamino)hexan-2-one
CID 59960219
(3R)-3-(methylamino)hexan-2-one
CID 59965969
3-(Methylamino)hexan-2-one
CID 90877104
4-Amino-2-iminoheptan-3-one
CID 123787114
1-Bromo-5-imino-3-(methylamino)hexan-2-one
CID 135265576
(3R)-6-imino-3-(methylamino)hexan-2-one
CID 156328355
3-(Methylamino)-6-methyliminohexan-2-one
CID 156446173
5-Iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
CID 157571997
5-Iminohexan-2-one;1-(2-iminopropylamino)propan-2-one
CID 162182119

Frequently Asked Questions

What is the IUPAC name of 5-imino-3-(methylamino)hexan-2-one?
The IUPAC name of 5-imino-3-(methylamino)hexan-2-one (CID 20827830) is 5-imino-3-(methylamino)hexan-2-one.
What is the SMILES notation for 5-imino-3-(methylamino)hexan-2-one?
The canonical SMILES for 5-imino-3-(methylamino)hexan-2-one is [H]/N=C(\C)CC(NC)C(C)=O.
What is the InChIKey of 5-imino-3-(methylamino)hexan-2-one?
The InChIKey is JQHQWJBHNKFUFD-VMPITWQZSA-N. The full InChI is InChI=1S/C7H14N2O/c1-5(8)4-7(9-3)6(2)10/h7-9H,4H2,1-3H3/b8-5+.
What are the key properties of 5-imino-3-(methylamino)hexan-2-one?
5-imino-3-(methylamino)hexan-2-one has a molecular weight of 142.20 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-3-(methylamino)hexan-2-one is sourced from PubChem (CID 20827830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).