ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate

C18H11N7O5 — CID 10621288

IUPACethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c2n(c1=O)NC(C#N)(C#N)N2
InChIInChI=1S/C18H11N7O5/c1-2-30-17(27)14-13(10-3-5-11(6-4-10)25(28)29)12(7-19)15-22-18(8-20,9-21)23-24(15)16(14)26/h3-6,22-23H,2H2,1H3
InChIKeyYBCFVPWAROBMRQ-UHFFFAOYSA-N
MW405.33 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate

ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 10621288) has the molecular formula C18H11N7O5 and a molecular weight of 405.33 g/mol. Its IUPAC name is ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
PubChem CID10621288
Molecular FormulaC18H11N7O5
Molecular Weight405.33 g/mol
Exact Mass405.08
IUPAC Nameethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c2n(c1=O)NC(C#N)(C#N)N2
InChIInChI=1S/C18H11N7O5/c1-2-30-17(27)14-13(10-3-5-11(6-4-10)25(28)29)12(7-19)15-22-18(8-20,9-21)23-24(15)16(14)26/h3-6,22-23H,2H2,1H3
InChIKeyYBCFVPWAROBMRQ-UHFFFAOYSA-N
XLogP1.18
TPSA186.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 19857278
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 1486818
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate (CID 10621288) is ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c2n(c1=O)NC(C#N)(C#N)N2.
What is the InChIKey of ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is YBCFVPWAROBMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N7O5/c1-2-30-17(27)14-13(10-3-5-11(6-4-10)25(28)29)12(7-19)15-22-18(8-20,9-21)23-24(15)16(14)26/h3-6,22-23H,2H2,1H3.
What are the key properties of ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 405.33 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 10621288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).