3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one

C12H18N4O2 — CID 131885174

IUPAC3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one
SMILESCC(=O)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=O
InChIInChI=1S/C12H18N4O2/c1-7(13-15-9(3)11(5)17)8(2)14-16-10(4)12(6)18/h1-6H3
InChIKeyICAWQDSXSAJCJK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.84
Rot. Bonds5

About 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one

3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one (PubChem CID 131885174) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one.

Molecular Properties

Compound Name3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one
PubChem CID131885174
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one
SMILESCC(=O)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=O
InChIInChI=1S/C12H18N4O2/c1-7(13-15-9(3)11(5)17)8(2)14-16-10(4)12(6)18/h1-6H3
InChIKeyICAWQDSXSAJCJK-UHFFFAOYSA-N
XLogP1.84
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one?
The IUPAC name of 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one (CID 131885174) is 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one.
What is the SMILES notation for 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one?
The canonical SMILES for 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one is CC(=O)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=O.
What is the InChIKey of 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one?
The InChIKey is ICAWQDSXSAJCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7(13-15-9(3)11(5)17)8(2)14-16-10(4)12(6)18/h1-6H3.
What are the key properties of 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one?
3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one is sourced from PubChem (CID 131885174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).