[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate

C6H8N2O4 — CID 173450008

IUPAC[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate
SMILESCC(=O)ON=C(C=NO)C(C)=O
InChIInChI=1S/C6H8N2O4/c1-4(9)6(3-7-11)8-12-5(2)10/h3,11H,1-2H3
InChIKeyNWQTXHBOFUMYTO-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.05
Rot. Bonds3

About [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate

[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate (PubChem CID 173450008) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate.

Molecular Properties

Compound Name[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate
PubChem CID173450008
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate
SMILESCC(=O)ON=C(C=NO)C(C)=O
InChIInChI=1S/C6H8N2O4/c1-4(9)6(3-7-11)8-12-5(2)10/h3,11H,1-2H3
InChIKeyNWQTXHBOFUMYTO-UHFFFAOYSA-N
XLogP-0.05
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
CID 162314144
CID 162314144
[(E)-2-oxopropylideneamino] acetate
CID 88532045
(2,4-dimethylpentan-3-ylideneamino) acetate
CID 129117701
[(E)-3,4-dioxohexan-2-ylideneamino] acetate
CID 88531746
[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
CID 173452291
[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
CID 162411014
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
silyl acetate;N-(silylmethylidene)hydroxylamine
CID 174817840
(3Z,4E)-4-(dimethylhydrazinylidene)-3-hydroxyiminobutan-2-one
CID 137270848
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
chromium;N-(2-methoxyiminopropylidene)hydroxylamine
CID 174360652

Frequently Asked Questions

What is the IUPAC name of [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate?
The IUPAC name of [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate (CID 173450008) is [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate.
What is the SMILES notation for [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate?
The canonical SMILES for [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate is CC(=O)ON=C(C=NO)C(C)=O.
What is the InChIKey of [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate?
The InChIKey is NWQTXHBOFUMYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-4(9)6(3-7-11)8-12-5(2)10/h3,11H,1-2H3.
What are the key properties of [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate?
[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate has a molecular weight of 172.14 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate is sourced from PubChem (CID 173450008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).