ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate

C16H13ClN2O4 — CID 9039961

IUPACethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O4/c1-2-23-16(20)14-9-13(19(21)22)10-18-15(14)7-6-11-4-3-5-12(17)8-11/h3-10H,2H2,1H3/b7-6+
InChIKeyUFPYTWIKVQLOMS-VOTSOKGWSA-N
MW332.74 g/mol
LogP3.99
Rot. Bonds5

About ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 9039961) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID9039961
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Nameethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O4/c1-2-23-16(20)14-9-13(19(21)22)10-18-15(14)7-6-11-4-3-5-12(17)8-11/h3-10H,2H2,1H3/b7-6+
InChIKeyUFPYTWIKVQLOMS-VOTSOKGWSA-N
XLogP3.99
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(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-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9040053
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
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 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate (CID 9039961) is ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is UFPYTWIKVQLOMS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c1-2-23-16(20)14-9-13(19(21)22)10-18-15(14)7-6-11-4-3-5-12(17)8-11/h3-10H,2H2,1H3/b7-6+.
What are the key properties of ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 332.74 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 9039961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).