ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate

C6H7Cl2NO4 — CID 175204021

IUPACethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate
SMILESCCOC(=O)C(N=O)=C(O)C(Cl)Cl
InChIInChI=1S/C6H7Cl2NO4/c1-2-13-6(11)3(9-12)4(10)5(7)8/h5,10H,2H2,1H3
InChIKeyBSFWIALIVGWNOO-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.89
Rot. Bonds4

About ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate

ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate (PubChem CID 175204021) has the molecular formula C6H7Cl2NO4 and a molecular weight of 228.03 g/mol. Its IUPAC name is ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate.

Molecular Properties

Compound Nameethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate
PubChem CID175204021
Molecular FormulaC6H7Cl2NO4
Molecular Weight228.03 g/mol
Exact Mass226.98
IUPAC Nameethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate
SMILESCCOC(=O)C(N=O)=C(O)C(Cl)Cl
InChIInChI=1S/C6H7Cl2NO4/c1-2-13-6(11)3(9-12)4(10)5(7)8/h5,10H,2H2,1H3
InChIKeyBSFWIALIVGWNOO-UHFFFAOYSA-N
XLogP1.89
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (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-5-methoxy-2-nitrosopent-2-enoate
CID 149163407
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
CID 160891114
ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl (E)-3-hydroxy-2-nitroso-3-pyridin-4-ylprop-2-enoate
CID 135541155
CID 159370772
CID 159370772
diethyl 2-nitrosobut-2-enedioate
CID 123396448
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl 2-oxopropanoate;nitrous acid
CID 174912891

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate?
The IUPAC name of ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate (CID 175204021) is ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate.
What is the SMILES notation for ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate?
The canonical SMILES for ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate is CCOC(=O)C(N=O)=C(O)C(Cl)Cl.
What is the InChIKey of ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate?
The InChIKey is BSFWIALIVGWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2NO4/c1-2-13-6(11)3(9-12)4(10)5(7)8/h5,10H,2H2,1H3.
What are the key properties of ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate?
ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate has a molecular weight of 228.03 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dichloro-3-hydroxy-2-nitrosobut-2-enoate is sourced from PubChem (CID 175204021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).