ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate

C8H13NO5 — CID 149163407

IUPACethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
SMILESCCOC(=O)C(N=O)=C(O)CCOC
InChIInChI=1S/C8H13NO5/c1-3-14-8(11)7(9-12)6(10)4-5-13-2/h10H,3-5H2,1-2H3
InChIKeyCLUDALNSMXAANQ-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.12
Rot. Bonds6

About ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate

ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate (PubChem CID 149163407) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
PubChem CID149163407
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
SMILESCCOC(=O)C(N=O)=C(O)CCOC
InChIInChI=1S/C8H13NO5/c1-3-14-8(11)7(9-12)6(10)4-5-13-2/h10H,3-5H2,1-2H3
InChIKeyCLUDALNSMXAANQ-UHFFFAOYSA-N
XLogP1.12
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775
2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 146258348
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 3-oxobutanoate
CID 160891114
(Z)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
CID 135431326
3-methoxy-N-oxopropanamide
CID 89105235
ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl (E)-3-hydroxy-2-nitroso-3-pyridin-4-ylprop-2-enoate
CID 135541155
1,2-dimethoxyethane;ethyl acetate
CID 87198031
methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate
CID 135499816

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate?
The IUPAC name of ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate (CID 149163407) is ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate is CCOC(=O)C(N=O)=C(O)CCOC.
What is the InChIKey of ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate?
The InChIKey is CLUDALNSMXAANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-14-8(11)7(9-12)6(10)4-5-13-2/h10H,3-5H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate?
ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate has a molecular weight of 203.19 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate is sourced from PubChem (CID 149163407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).