ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate

C21H19N5O6 — CID 11732859

IUPACethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C21H19N5O6/c1-4-32-21(27)20-23-22-18-10-13-9-16(30-2)17(31-3)11-15(13)19(24-25(18)20)12-5-7-14(8-6-12)26(28)29/h5-9,11H,4,10H2,1-3H3
InChIKeyVLAQXCJKDLBMKP-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.59
Rot. Bonds6

About ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate

ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate (PubChem CID 11732859) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
PubChem CID11732859
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Nameethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C21H19N5O6/c1-4-32-21(27)20-23-22-18-10-13-9-16(30-2)17(31-3)11-15(13)19(24-25(18)20)12-5-7-14(8-6-12)26(28)29/h5-9,11H,4,10H2,1-3H3
InChIKeyVLAQXCJKDLBMKP-UHFFFAOYSA-N
XLogP2.59
TPSA130.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate (CID 11732859) is ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate is CCOC(=O)c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)c1cc(OC)c(OC)cc1C2.
What is the InChIKey of ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate?
The InChIKey is VLAQXCJKDLBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6/c1-4-32-21(27)20-23-22-18-10-13-9-16(30-2)17(31-3)11-15(13)19(24-25(18)20)12-5-7-14(8-6-12)26(28)29/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate?
ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate has a molecular weight of 437.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate is sourced from PubChem (CID 11732859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).