2-[1-(methylideneamino)ethylimino]pentan-3-one

C8H14N2O — CID 123529355

IUPAC2-[1-(methylideneamino)ethylimino]pentan-3-one
SMILESC=NC(C)N=C(C)C(=O)CC
InChIInChI=1S/C8H14N2O/c1-5-8(11)6(2)10-7(3)9-4/h7H,4-5H2,1-3H3
InChIKeyQQKFHLOQXFSQKD-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.47
Rot. Bonds4

About 2-[1-(methylideneamino)ethylimino]pentan-3-one

2-[1-(methylideneamino)ethylimino]pentan-3-one (PubChem CID 123529355) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-[1-(methylideneamino)ethylimino]pentan-3-one.

Molecular Properties

Compound Name2-[1-(methylideneamino)ethylimino]pentan-3-one
PubChem CID123529355
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-[1-(methylideneamino)ethylimino]pentan-3-one
SMILESC=NC(C)N=C(C)C(=O)CC
InChIInChI=1S/C8H14N2O/c1-5-8(11)6(2)10-7(3)9-4/h7H,4-5H2,1-3H3
InChIKeyQQKFHLOQXFSQKD-UHFFFAOYSA-N
XLogP1.47
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyliminopentan-3-one
CID 12892934
2-Butanone, 3-(propylimino)-
CID 12987906
2-Butanone, 3-(butylimino)-, (E)-(9CI)
CID 15668804
4-Ethyliminopentan-2-one
CID 18322611
3-Ethyliminobutan-2-one
CID 18322615
Acetylacetone n-propylimine
CID 18322628
4-[(1-Methylethyl)imino]-2-pentanone
CID 20512964
2-Propyliminopentan-3-one
CID 21726907
2-[3-(3-Oxopentan-2-ylideneamino)propylimino]pentan-3-one
CID 57043868
3-Butan-2-yliminobutan-2-one
CID 88088554
3-Ethyliminopentan-2-one
CID 123506625
4-[1-(4-Oxopentan-2-ylideneamino)ethylimino]pentan-2-one
CID 154096286

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylideneamino)ethylimino]pentan-3-one?
The IUPAC name of 2-[1-(methylideneamino)ethylimino]pentan-3-one (CID 123529355) is 2-[1-(methylideneamino)ethylimino]pentan-3-one.
What is the SMILES notation for 2-[1-(methylideneamino)ethylimino]pentan-3-one?
The canonical SMILES for 2-[1-(methylideneamino)ethylimino]pentan-3-one is C=NC(C)N=C(C)C(=O)CC.
What is the InChIKey of 2-[1-(methylideneamino)ethylimino]pentan-3-one?
The InChIKey is QQKFHLOQXFSQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-5-8(11)6(2)10-7(3)9-4/h7H,4-5H2,1-3H3.
What are the key properties of 2-[1-(methylideneamino)ethylimino]pentan-3-one?
2-[1-(methylideneamino)ethylimino]pentan-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylideneamino)ethylimino]pentan-3-one is sourced from PubChem (CID 123529355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).