9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione

C19H15N5O6 — CID 11015074

IUPAC9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=Nn1c(n[nH]c(=O)c1=O)C2
InChIInChI=1S/C19H15N5O6/c1-29-14-7-11-8-16-20-21-18(25)19(26)23(16)22-17(13(11)9-15(14)30-2)10-4-3-5-12(6-10)24(27)28/h3-7,9H,8H2,1-2H3,(H,21,25)
InChIKeyXDVLROQSALXXMS-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.06
Rot. Bonds4

About 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione

9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione (PubChem CID 11015074) has the molecular formula C19H15N5O6 and a molecular weight of 409.36 g/mol. Its IUPAC name is 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione.

Molecular Properties

Compound Name9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
PubChem CID11015074
Molecular FormulaC19H15N5O6
Molecular Weight409.36 g/mol
Exact Mass409.10
IUPAC Name9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=Nn1c(n[nH]c(=O)c1=O)C2
InChIInChI=1S/C19H15N5O6/c1-29-14-7-11-8-16-20-21-18(25)19(26)23(16)22-17(13(11)9-15(14)30-2)10-4-3-5-12(6-10)24(27)28/h3-7,9H,8H2,1-2H3,(H,21,25)
InChIKeyXDVLROQSALXXMS-UHFFFAOYSA-N
XLogP1.06
TPSA141.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
The IUPAC name of 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione (CID 11015074) is 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione.
What is the SMILES notation for 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
The canonical SMILES for 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione is COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=Nn1c(n[nH]c(=O)c1=O)C2.
What is the InChIKey of 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
The InChIKey is XDVLROQSALXXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O6/c1-29-14-7-11-8-16-20-21-18(25)19(26)23(16)22-17(13(11)9-15(14)30-2)10-4-3-5-12(6-10)24(27)28/h3-7,9H,8H2,1-2H3,(H,21,25).
What are the key properties of 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione has a molecular weight of 409.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione is sourced from PubChem (CID 11015074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).