ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate

C22H19N5O11 — CID 12049597

IUPACethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COC(=O)c2ccc([N+](=O)[O-])cc2)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O11/c1-4-37-22(30)19-18(20(28)14-9-16(35-2)17(36-3)10-15(14)27(33)34)23-25(24-19)11-38-21(29)12-5-7-13(8-6-12)26(31)32/h5-10H,4,11H2,1-3H3
InChIKeyWJYPWIFGTVIPKH-UHFFFAOYSA-N
MW529.42 g/mol
LogP2.33
Rot. Bonds11

About ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate

ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate (PubChem CID 12049597) has the molecular formula C22H19N5O11 and a molecular weight of 529.42 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate
PubChem CID12049597
Molecular FormulaC22H19N5O11
Molecular Weight529.42 g/mol
Exact Mass529.11
IUPAC Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COC(=O)c2ccc([N+](=O)[O-])cc2)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O11/c1-4-37-22(30)19-18(20(28)14-9-16(35-2)17(36-3)10-15(14)27(33)34)23-25(24-19)11-38-21(29)12-5-7-13(8-6-12)26(31)32/h5-10H,4,11H2,1-3H3
InChIKeyWJYPWIFGTVIPKH-UHFFFAOYSA-N
XLogP2.33
TPSA205.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate (CID 12049597) is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate is CCOC(=O)c1nn(COC(=O)c2ccc([N+](=O)[O-])cc2)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate?
The InChIKey is WJYPWIFGTVIPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O11/c1-4-37-22(30)19-18(20(28)14-9-16(35-2)17(36-3)10-15(14)27(33)34)23-25(24-19)11-38-21(29)12-5-7-13(8-6-12)26(31)32/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate?
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate has a molecular weight of 529.42 g/mol, XLogP of 2.33, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-[(4-nitrobenzoyl)oxymethyl]triazole-4-carboxylate is sourced from PubChem (CID 12049597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).