ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate

C17H14N2O6 — CID 47046208

IUPACethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc2c1OCO2
InChIInChI=1S/C17H14N2O6/c1-2-23-17(20)13-8-12(19(21)22)9-18-14(13)7-6-11-4-3-5-15-16(11)25-10-24-15/h3-9H,2,10H2,1H3/b7-6+
InChIKeyLYVTXGOZBBOCRU-VOTSOKGWSA-N
MW342.31 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 47046208) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID47046208
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Nameethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc2c1OCO2
InChIInChI=1S/C17H14N2O6/c1-2-23-17(20)13-8-12(19(21)22)9-18-14(13)7-6-11-4-3-5-15-16(11)25-10-24-15/h3-9H,2,10H2,1H3/b7-6+
InChIKeyLYVTXGOZBBOCRU-VOTSOKGWSA-N
XLogP3.07
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9040053
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9398504
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-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
CID 51565176
ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
CID 126603400
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate (CID 47046208) is ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc2c1OCO2.
What is the InChIKey of ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is LYVTXGOZBBOCRU-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-2-23-17(20)13-8-12(19(21)22)9-18-14(13)7-6-11-4-3-5-15-16(11)25-10-24-15/h3-9H,2,10H2,1H3/b7-6+.
What are the key properties of ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 47046208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).