3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione

C11H8N6O4 — CID 136712315

IUPAC3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
SMILESO=c1[nH][nH]c(=O)c2c1nnn2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O4/c18-10-8-9(11(19)14-13-10)16(15-12-8)5-6-3-1-2-4-7(6)17(20)21/h1-4H,5H2,(H,13,18)(H,14,19)
InChIKeyOBTOXIRVUBFRDV-UHFFFAOYSA-N
MW288.22 g/mol
LogP-0.24
Rot. Bonds3

About 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione

3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione (PubChem CID 136712315) has the molecular formula C11H8N6O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
PubChem CID136712315
Molecular FormulaC11H8N6O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
SMILESO=c1[nH][nH]c(=O)c2c1nnn2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O4/c18-10-8-9(11(19)14-13-10)16(15-12-8)5-6-3-1-2-4-7(6)17(20)21/h1-4H,5H2,(H,13,18)(H,14,19)
InChIKeyOBTOXIRVUBFRDV-UHFFFAOYSA-N
XLogP-0.24
TPSA139.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione (CID 136712315) is 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione is O=c1[nH][nH]c(=O)c2c1nnn2Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
The InChIKey is OBTOXIRVUBFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4/c18-10-8-9(11(19)14-13-10)16(15-12-8)5-6-3-1-2-4-7(6)17(20)21/h1-4H,5H2,(H,13,18)(H,14,19).
What are the key properties of 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione has a molecular weight of 288.22 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 136712315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).