[(Z)-3-oxobutan-2-ylideneamino] acetate

C6H9NO3 — CID 5385838

IUPAC[(Z)-3-oxobutan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(/C)C(C)=O
InChIInChI=1S/C6H9NO3/c1-4(5(2)8)7-10-6(3)9/h1-3H3/b7-4-
InChIKeyMRUDPRFGMHTPFJ-DAXSKMNVSA-N
MW143.14 g/mol
LogP0.51
Rot. Bonds2

About [(Z)-3-oxobutan-2-ylideneamino] acetate

[(Z)-3-oxobutan-2-ylideneamino] acetate (PubChem CID 5385838) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is [(Z)-3-oxobutan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-3-oxobutan-2-ylideneamino] acetate
PubChem CID5385838
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name[(Z)-3-oxobutan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(/C)C(C)=O
InChIInChI=1S/C6H9NO3/c1-4(5(2)8)7-10-6(3)9/h1-3H3/b7-4-
InChIKeyMRUDPRFGMHTPFJ-DAXSKMNVSA-N
XLogP0.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
CID 162411014
[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
CID 162411492
[(E)-3,4-dioxohexan-2-ylideneamino] acetate
CID 88531746
CID 162314144
CID 162314144
[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
CID 173378652
(2,4-dimethylpentan-3-ylideneamino) acetate
CID 129117701
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670
[(1-hydroxyimino-3-oxobutan-2-ylidene)amino] acetate
CID 173450008
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate
CID 172937594
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate
CID 6413961

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-oxobutan-2-ylideneamino] acetate?
The IUPAC name of [(Z)-3-oxobutan-2-ylideneamino] acetate (CID 5385838) is [(Z)-3-oxobutan-2-ylideneamino] acetate.
What is the SMILES notation for [(Z)-3-oxobutan-2-ylideneamino] acetate?
The canonical SMILES for [(Z)-3-oxobutan-2-ylideneamino] acetate is CC(=O)O/N=C(/C)C(C)=O.
What is the InChIKey of [(Z)-3-oxobutan-2-ylideneamino] acetate?
The InChIKey is MRUDPRFGMHTPFJ-DAXSKMNVSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(5(2)8)7-10-6(3)9/h1-3H3/b7-4-.
What are the key properties of [(Z)-3-oxobutan-2-ylideneamino] acetate?
[(Z)-3-oxobutan-2-ylideneamino] acetate has a molecular weight of 143.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-oxobutan-2-ylideneamino] acetate is sourced from PubChem (CID 5385838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).