ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate

C11H9N5O7 — CID 169400881

IUPACethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H9N5O7/c1-2-23-11(18)9-8(12-14-13-9)6-3-5(15(19)20)4-7(10(6)17)16(21)22/h3-4,17H,2H2,1H3,(H,12,13,14)
InChIKeyRFLNOVBYJKWASB-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.17
Rot. Bonds5

About ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate (PubChem CID 169400881) has the molecular formula C11H9N5O7 and a molecular weight of 323.22 g/mol. Its IUPAC name is ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
PubChem CID169400881
Molecular FormulaC11H9N5O7
Molecular Weight323.22 g/mol
Exact Mass323.05
IUPAC Nameethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H9N5O7/c1-2-23-11(18)9-8(12-14-13-9)6-3-5(15(19)20)4-7(10(6)17)16(21)22/h3-4,17H,2H2,1H3,(H,12,13,14)
InChIKeyRFLNOVBYJKWASB-UHFFFAOYSA-N
XLogP1.17
TPSA174.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401347
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402914
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate (CID 169400881) is ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate?
The InChIKey is RFLNOVBYJKWASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O7/c1-2-23-11(18)9-8(12-14-13-9)6-3-5(15(19)20)4-7(10(6)17)16(21)22/h3-4,17H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate has a molecular weight of 323.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).