ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate

C6H9NO4 — CID 135408775

IUPACethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
SMILESCCOC(=O)/C(N=O)=C(/C)O
InChIInChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h8H,3H2,1-2H3/b5-4+
InChIKeyHVTHITHXCDMTDK-SNAWJCMRSA-N
MW159.14 g/mol
LogP1.11
Rot. Bonds3

About ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate

ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate (PubChem CID 135408775) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
PubChem CID135408775
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Nameethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
SMILESCCOC(=O)/C(N=O)=C(/C)O
InChIInChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h8H,3H2,1-2H3/b5-4+
InChIKeyHVTHITHXCDMTDK-SNAWJCMRSA-N
XLogP1.11
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
CID 160891114
2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 146258348
ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
CID 149163407
ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate
CID 175204021
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135528440
ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 157353016
ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl (E)-3-hydroxy-2-nitroso-3-pyridin-4-ylprop-2-enoate
CID 135541155
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate (CID 135408775) is ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate is CCOC(=O)/C(N=O)=C(/C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The InChIKey is HVTHITHXCDMTDK-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h8H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate has a molecular weight of 159.14 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate is sourced from PubChem (CID 135408775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).