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

C12H20N2O2 — CID 18322600

IUPAC1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one
SMILESCCC(=O)C/C=N/CC/N=C/CC(=O)CC
InChIInChI=1S/C12H20N2O2/c1-3-11(15)5-7-13-9-10-14-8-6-12(16)4-2/h7-8H,3-6,9-10H2,1-2H3/b13-7+,14-8+
InChIKeyNIIKNHRVNGSVTG-FNCQTZNRSA-N
MW224.30 g/mol
LogP1.87
Rot. Bonds9

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

1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one (PubChem CID 18322600) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one.

Molecular Properties

Compound Name1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one
PubChem CID18322600
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one
SMILESCCC(=O)C/C=N/CC/N=C/CC(=O)CC
InChIInChI=1S/C12H20N2O2/c1-3-11(15)5-7-13-9-10-14-8-6-12(16)4-2/h7-8H,3-6,9-10H2,1-2H3/b13-7+,14-8+
InChIKeyNIIKNHRVNGSVTG-FNCQTZNRSA-N
XLogP1.87
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one?
The IUPAC name of 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one (CID 18322600) is 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one.
What is the SMILES notation for 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one?
The canonical SMILES for 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one is CCC(=O)C/C=N/CC/N=C/CC(=O)CC.
What is the InChIKey of 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one?
The InChIKey is NIIKNHRVNGSVTG-FNCQTZNRSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-11(15)5-7-13-9-10-14-8-6-12(16)4-2/h7-8H,3-6,9-10H2,1-2H3/b13-7+,14-8+.
What are the key properties of 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one?
1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxopentylideneamino)ethylimino]pentan-3-one is sourced from PubChem (CID 18322600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).