5-nitro-2,3-dihydrophthalazine-1,4-dione

C8H5N3O4 — CID 3525223

IUPAC5-nitro-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C8H5N3O4/c12-7-4-2-1-3-5(11(14)15)6(4)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)
InChIKeyYVOBBFQJMOGQOU-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.12
Rot. Bonds1

About 5-nitro-2,3-dihydrophthalazine-1,4-dione

5-nitro-2,3-dihydrophthalazine-1,4-dione (PubChem CID 3525223) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 5-nitro-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-nitro-2,3-dihydrophthalazine-1,4-dione
PubChem CID3525223
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name5-nitro-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C8H5N3O4/c12-7-4-2-1-3-5(11(14)15)6(4)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)
InChIKeyYVOBBFQJMOGQOU-UHFFFAOYSA-N
XLogP0.12
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-nitro-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-nitro-2,3-dihydrophthalazine-1,4-dione (CID 3525223) is 5-nitro-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-nitro-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-nitro-2,3-dihydrophthalazine-1,4-dione is O=c1[nH][nH]c(=O)c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-nitro-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is YVOBBFQJMOGQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-7-4-2-1-3-5(11(14)15)6(4)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13).
What are the key properties of 5-nitro-2,3-dihydrophthalazine-1,4-dione?
5-nitro-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 207.15 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 3525223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).