ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate

C18H20N4O10 — CID 12051530

IUPACethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate
SMILESCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H20N4O10/c1-5-30-17(24)15-14(19-21(20-15)9-32-18(25)31-6-2)16(23)10-7-12(28-3)13(29-4)8-11(10)22(26)27/h7-8H,5-6,9H2,1-4H3
InChIKeyHYWJFIRMGNLOMZ-UHFFFAOYSA-N
MW452.38 g/mol
LogP1.74
Rot. Bonds10

About ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate

ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate (PubChem CID 12051530) has the molecular formula C18H20N4O10 and a molecular weight of 452.38 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate
PubChem CID12051530
Molecular FormulaC18H20N4O10
Molecular Weight452.38 g/mol
Exact Mass452.12
IUPAC Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate
SMILESCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H20N4O10/c1-5-30-17(24)15-14(19-21(20-15)9-32-18(25)31-6-2)16(23)10-7-12(28-3)13(29-4)8-11(10)22(26)27/h7-8H,5-6,9H2,1-4H3
InChIKeyHYWJFIRMGNLOMZ-UHFFFAOYSA-N
XLogP1.74
TPSA171.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate (CID 12051530) is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate is CCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate?
The InChIKey is HYWJFIRMGNLOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O10/c1-5-30-17(24)15-14(19-21(20-15)9-32-18(25)31-6-2)16(23)10-7-12(28-3)13(29-4)8-11(10)22(26)27/h7-8H,5-6,9H2,1-4H3.
What are the key properties of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate?
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate has a molecular weight of 452.38 g/mol, XLogP of 1.74, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(ethoxycarbonyloxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 12051530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).