ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate

C11H10N2O6 — CID 126603400

IUPACethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1cc([N+](=O)[O-])cnc1C=O
InChIInChI=1S/C11H10N2O6/c1-2-19-11(16)4-10(15)8-3-7(13(17)18)5-12-9(8)6-14/h3-6,15H,2H2,1H3/b10-4-
InChIKeyZWNIUPHKCSDTOA-WMZJFQQLSA-N
MW266.21 g/mol
LogP1.26
Rot. Bonds5

About ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate

ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate (PubChem CID 126603400) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
PubChem CID126603400
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Nameethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1cc([N+](=O)[O-])cnc1C=O
InChIInChI=1S/C11H10N2O6/c1-2-19-11(16)4-10(15)8-3-7(13(17)18)5-12-9(8)6-14/h3-6,15H,2H2,1H3/b10-4-
InChIKeyZWNIUPHKCSDTOA-WMZJFQQLSA-N
XLogP1.26
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641
ethyl (Z)-3-hydroxy-3-(5-nitro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 71081983
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
3-chloro-5-nitropyridine-2-carbaldehyde
CID 19010906
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 86673387
ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47046208
ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9398504

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate (CID 126603400) is ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate is CCOC(=O)/C=C(\O)c1cc([N+](=O)[O-])cnc1C=O.
What is the InChIKey of ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate?
The InChIKey is ZWNIUPHKCSDTOA-WMZJFQQLSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-2-19-11(16)4-10(15)8-3-7(13(17)18)5-12-9(8)6-14/h3-6,15H,2H2,1H3/b10-4-.
What are the key properties of ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate has a molecular weight of 266.21 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 126603400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).