8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

C18H15N5O5 — CID 10691241

IUPAC8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H15N5O5/c1-27-14-7-11-8-16-19-20-18(24)22(16)21-17(13(11)9-15(14)28-2)10-3-5-12(6-4-10)23(25)26/h3-7,9H,8H2,1-2H3,(H,20,24)
InChIKeyZPQSENVOYUQALL-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.70
Rot. Bonds4

About 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (PubChem CID 10691241) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.

Molecular Properties

Compound Name8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
PubChem CID10691241
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC Name8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H15N5O5/c1-27-14-7-11-8-16-19-20-18(24)22(16)21-17(13(11)9-15(14)28-2)10-3-5-12(6-4-10)23(25)26/h3-7,9H,8H2,1-2H3,(H,20,24)
InChIKeyZPQSENVOYUQALL-UHFFFAOYSA-N
XLogP1.70
TPSA124.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The IUPAC name of 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (CID 10691241) is 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.
What is the SMILES notation for 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The canonical SMILES for 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=Nn1c(n[nH]c1=O)C2.
What is the InChIKey of 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The InChIKey is ZPQSENVOYUQALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5/c1-27-14-7-11-8-16-19-20-18(24)22(16)21-17(13(11)9-15(14)28-2)10-3-5-12(6-4-10)23(25)26/h3-7,9H,8H2,1-2H3,(H,20,24).
What are the key properties of 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one has a molecular weight of 381.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is sourced from PubChem (CID 10691241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).