butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one

C20H34N4O7 — CID 172958677

IUPACbutane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one
SMILESCC(=O)C(C)=O.CCC(=O)C(C)=NCNO.CCC(=O)C(C)=NCO/N=C(/C)C(C)=O
InChIInChI=1S/C10H16N2O3.C6H12N2O2.C4H6O2/c1-5-10(14)8(3)11-6-15-12-7(2)9(4)13;1-3-6(9)5(2)7-4-8-10;1-3(5)4(2)6/h5-6H2,1-4H3;8,10H,3-4H2,1-2H3;1-2H3/b11-8?,12-7-;;
InChIKeyNUFDDIWSPSXOES-TUSLIYGKSA-N
MW442.51 g/mol
LogP1.89
Rot. Bonds11

About butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one

butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one (PubChem CID 172958677) has the molecular formula C20H34N4O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one.

Molecular Properties

Compound Namebutane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one
PubChem CID172958677
Molecular FormulaC20H34N4O7
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC Namebutane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one
SMILESCC(=O)C(C)=O.CCC(=O)C(C)=NCNO.CCC(=O)C(C)=NCO/N=C(/C)C(C)=O
InChIInChI=1S/C10H16N2O3.C6H12N2O2.C4H6O2/c1-5-10(14)8(3)11-6-15-12-7(2)9(4)13;1-3-6(9)5(2)7-4-8-10;1-3(5)4(2)6/h5-6H2,1-4H3;8,10H,3-4H2,1-2H3;1-2H3/b11-8?,12-7-;;
InChIKeyNUFDDIWSPSXOES-TUSLIYGKSA-N
XLogP1.89
TPSA163.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one?
The IUPAC name of butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one (CID 172958677) is butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one.
What is the SMILES notation for butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one?
The canonical SMILES for butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one is CC(=O)C(C)=O.CCC(=O)C(C)=NCNO.CCC(=O)C(C)=NCO/N=C(/C)C(C)=O.
What is the InChIKey of butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one?
The InChIKey is NUFDDIWSPSXOES-TUSLIYGKSA-N. The full InChI is InChI=1S/C10H16N2O3.C6H12N2O2.C4H6O2/c1-5-10(14)8(3)11-6-15-12-7(2)9(4)13;1-3-6(9)5(2)7-4-8-10;1-3(5)4(2)6/h5-6H2,1-4H3;8,10H,3-4H2,1-2H3;1-2H3/b11-8?,12-7-;;.
What are the key properties of butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one?
butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one has a molecular weight of 442.51 g/mol, XLogP of 1.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one is sourced from PubChem (CID 172958677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).