ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate

C17H13ClN2O6 — CID 9040053

IUPACethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClN2O6/c1-2-24-17(21)12-7-11(20(22)23)8-19-14(12)4-3-10-5-13(18)16-15(6-10)25-9-26-16/h3-8H,2,9H2,1H3/b4-3+
InChIKeyIRGDMPGNHKTCCE-ONEGZZNKSA-N
MW376.75 g/mol
LogP3.72
Rot. Bonds5

About ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 9040053) has the molecular formula C17H13ClN2O6 and a molecular weight of 376.75 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID9040053
Molecular FormulaC17H13ClN2O6
Molecular Weight376.75 g/mol
Exact Mass376.05
IUPAC Nameethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClN2O6/c1-2-24-17(21)12-7-11(20(22)23)8-19-14(12)4-3-10-5-13(18)16-15(6-10)25-9-26-16/h3-8H,2,9H2,1H3/b4-3+
InChIKeyIRGDMPGNHKTCCE-ONEGZZNKSA-N
XLogP3.72
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 53.72
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-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47046208
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
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-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9398504
ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
CID 51565176
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate
CID 21205578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate (CID 9040053) is ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is IRGDMPGNHKTCCE-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H13ClN2O6/c1-2-24-17(21)12-7-11(20(22)23)8-19-14(12)4-3-10-5-13(18)16-15(6-10)25-9-26-16/h3-8H,2,9H2,1H3/b4-3+.
What are the key properties of ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 376.75 g/mol, XLogP of 3.72, 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-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 9040053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).