5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one

C12H23N3O2 — CID 162182119

IUPAC5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one
SMILES[H]/N=C(\C)CCC(C)=O.[H]/N=C(\C)CNCC(C)=O
InChIInChI=1S/C6H12N2O.C6H11NO/c1-5(7)3-8-4-6(2)9;1-5(7)3-4-6(2)8/h7-8H,3-4H2,1-2H3;7H,3-4H2,1-2H3/b2*7-5+
InChIKeyZPDZXGBGRSFJMC-KWXHBDSUSA-N
MW241.33 g/mol
LogP1.60
Rot. Bonds7

About 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one

5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one (PubChem CID 162182119) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one.

Molecular Properties

Compound Name5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one
PubChem CID162182119
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one
SMILES[H]/N=C(\C)CCC(C)=O.[H]/N=C(\C)CNCC(C)=O
InChIInChI=1S/C6H12N2O.C6H11NO/c1-5(7)3-8-4-6(2)9;1-5(7)3-4-6(2)8/h7-8H,3-4H2,1-2H3;7H,3-4H2,1-2H3/b2*7-5+
InChIKeyZPDZXGBGRSFJMC-KWXHBDSUSA-N
XLogP1.60
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Imino-3-(methylamino)pentan-2-one
CID 54015151
(3S)-5-imino-3-(methylamino)hexan-2-one
CID 59059982
3-[Ethyl(methyl)amino]-4-iminopentan-2-one
CID 124021980
5-Iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
CID 157571997
5-Iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
CID 161418985
3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one
CID 174650632
5-Imino-3-(methylamino)hexan-2-one
CID 20827830

Frequently Asked Questions

What is the IUPAC name of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one?
The IUPAC name of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one (CID 162182119) is 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one.
What is the SMILES notation for 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one?
The canonical SMILES for 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one is [H]/N=C(\C)CCC(C)=O.[H]/N=C(\C)CNCC(C)=O.
What is the InChIKey of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one?
The InChIKey is ZPDZXGBGRSFJMC-KWXHBDSUSA-N. The full InChI is InChI=1S/C6H12N2O.C6H11NO/c1-5(7)3-8-4-6(2)9;1-5(7)3-4-6(2)8/h7-8H,3-4H2,1-2H3;7H,3-4H2,1-2H3/b2*7-5+.
What are the key properties of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one?
5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one has a molecular weight of 241.33 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one is sourced from PubChem (CID 162182119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).