6-diazenyl-7-nitrophthalazine-1,4-dione

C8H3N5O4 — CID 122211081

IUPAC6-diazenyl-7-nitrophthalazine-1,4-dione
SMILES[H]/N=N/c1cc2c(cc1[N+](=O)[O-])C(=O)N=NC2=O
InChIInChI=1S/C8H3N5O4/c9-10-5-1-3-4(2-6(5)13(16)17)8(15)12-11-7(3)14/h1-2,9H/b10-9+
InChIKeyLWAOPCYMHRBMQS-MDZDMXLPSA-N
MW233.14 g/mol
LogP2.00
Rot. Bonds2

About 6-diazenyl-7-nitrophthalazine-1,4-dione

6-diazenyl-7-nitrophthalazine-1,4-dione (PubChem CID 122211081) has the molecular formula C8H3N5O4 and a molecular weight of 233.14 g/mol. Its IUPAC name is 6-diazenyl-7-nitrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-diazenyl-7-nitrophthalazine-1,4-dione
PubChem CID122211081
Molecular FormulaC8H3N5O4
Molecular Weight233.14 g/mol
Exact Mass233.02
IUPAC Name6-diazenyl-7-nitrophthalazine-1,4-dione
SMILES[H]/N=N/c1cc2c(cc1[N+](=O)[O-])C(=O)N=NC2=O
InChIInChI=1S/C8H3N5O4/c9-10-5-1-3-4(2-6(5)13(16)17)8(15)12-11-7(3)14/h1-2,9H/b10-9+
InChIKeyLWAOPCYMHRBMQS-MDZDMXLPSA-N
XLogP2.00
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 6-diazenyl-7-nitrophthalazine-1,4-dione?
The IUPAC name of 6-diazenyl-7-nitrophthalazine-1,4-dione (CID 122211081) is 6-diazenyl-7-nitrophthalazine-1,4-dione.
What is the SMILES notation for 6-diazenyl-7-nitrophthalazine-1,4-dione?
The canonical SMILES for 6-diazenyl-7-nitrophthalazine-1,4-dione is [H]/N=N/c1cc2c(cc1[N+](=O)[O-])C(=O)N=NC2=O.
What is the InChIKey of 6-diazenyl-7-nitrophthalazine-1,4-dione?
The InChIKey is LWAOPCYMHRBMQS-MDZDMXLPSA-N. The full InChI is InChI=1S/C8H3N5O4/c9-10-5-1-3-4(2-6(5)13(16)17)8(15)12-11-7(3)14/h1-2,9H/b10-9+.
What are the key properties of 6-diazenyl-7-nitrophthalazine-1,4-dione?
6-diazenyl-7-nitrophthalazine-1,4-dione has a molecular weight of 233.14 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazenyl-7-nitrophthalazine-1,4-dione is sourced from PubChem (CID 122211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).