ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate

C13H16N2O6 — CID 136592205

IUPACethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1c(C)c(C)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-5-21-13(17)10(16)6-9-7(2)8(3)14-12(20-4)11(9)15(18)19/h6,16H,5H2,1-4H3/b10-6-
InChIKeyVACLHBVZSVXZIQ-POHAHGRESA-N
MW296.28 g/mol
LogP2.08
Rot. Bonds5

About ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate

ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate (PubChem CID 136592205) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate
PubChem CID136592205
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Nameethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1c(C)c(C)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-5-21-13(17)10(16)6-9-7(2)8(3)14-12(20-4)11(9)15(18)19/h6,16H,5H2,1-4H3/b10-6-
InChIKeyVACLHBVZSVXZIQ-POHAHGRESA-N
XLogP2.08
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
CID 142050209
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329
ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 70969404
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
CID 1422983
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454704
2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454741
ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride
CID 69117566
2-chloro-4-methoxy-6-methyl-5-nitropyrimidine;ethane
CID 142192170
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate (CID 136592205) is ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate is CCOC(=O)/C(O)=C/c1c(C)c(C)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate?
The InChIKey is VACLHBVZSVXZIQ-POHAHGRESA-N. The full InChI is InChI=1S/C13H16N2O6/c1-5-21-13(17)10(16)6-9-7(2)8(3)14-12(20-4)11(9)15(18)19/h6,16H,5H2,1-4H3/b10-6-.
What are the key properties of ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate?
ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate has a molecular weight of 296.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-3-(2-methoxy-5,6-dimethyl-3-nitro-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 136592205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).