ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate

C12H19NO7 — CID 160891114

IUPACethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
SMILESCCOC(=O)C(N=O)=C(C)O.CCOC(=O)CC(C)=O
InChIInChI=1S/C6H9NO4.C6H10O3/c1-3-11-6(9)5(7-10)4(2)8;1-3-9-6(8)4-5(2)7/h8H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyNNUYXJKEMRFUKH-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.63
Rot. Bonds6

About ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate

ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate (PubChem CID 160891114) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
PubChem CID160891114
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Nameethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
SMILESCCOC(=O)C(N=O)=C(C)O.CCOC(=O)CC(C)=O
InChIInChI=1S/C6H9NO4.C6H10O3/c1-3-11-6(9)5(7-10)4(2)8;1-3-9-6(8)4-5(2)7/h8H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyNNUYXJKEMRFUKH-UHFFFAOYSA-N
XLogP1.63
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775
ethyl 3-oxobutanoate;nitrous acid
CID 174806724
benzene;ethyl 3-oxobutanoate
CID 142838221
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 146258348
CID 87233794
CID 87233794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate?
The IUPAC name of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate (CID 160891114) is ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate?
The canonical SMILES for ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate is CCOC(=O)C(N=O)=C(C)O.CCOC(=O)CC(C)=O.
What is the InChIKey of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate?
The InChIKey is NNUYXJKEMRFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4.C6H10O3/c1-3-11-6(9)5(7-10)4(2)8;1-3-9-6(8)4-5(2)7/h8H,3H2,1-2H3;3-4H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate?
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate has a molecular weight of 289.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate is sourced from PubChem (CID 160891114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).