4,5-dinitro-2H-phthalazin-1-one

C8H4N4O5 — CID 157320634

IUPAC4,5-dinitro-2H-phthalazin-1-one
SMILESO=c1[nH]nc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C8H4N4O5/c13-8-4-2-1-3-5(11(14)15)6(4)7(9-10-8)12(16)17/h1-3H,(H,10,13)
InChIKeyRCSQEELKHYAYRB-UHFFFAOYSA-N
MW236.14 g/mol
LogP0.74
Rot. Bonds2

About 4,5-dinitro-2H-phthalazin-1-one

4,5-dinitro-2H-phthalazin-1-one (PubChem CID 157320634) has the molecular formula C8H4N4O5 and a molecular weight of 236.14 g/mol. Its IUPAC name is 4,5-dinitro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4,5-dinitro-2H-phthalazin-1-one
PubChem CID157320634
Molecular FormulaC8H4N4O5
Molecular Weight236.14 g/mol
Exact Mass236.02
IUPAC Name4,5-dinitro-2H-phthalazin-1-one
SMILESO=c1[nH]nc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C8H4N4O5/c13-8-4-2-1-3-5(11(14)15)6(4)7(9-10-8)12(16)17/h1-3H,(H,10,13)
InChIKeyRCSQEELKHYAYRB-UHFFFAOYSA-N
XLogP0.74
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1,5,9-trinitrotriphenylene
CID 86227277
ethane;3-methyl-7-nitro-2H-indazole
CID 143766965
1-iodo-2,4,5-trinitronaphthalene
CID 71371796
5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide
CID 11448497
4-nitrophenanthrene
CID 139058403
4-(4-nitroanilino)-2H-phthalazin-1-one
CID 162514674
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
CID 143806196
2,3-dinitropyridine;hydrazine
CID 175406944
1-nitronaphthalene;hydrate
CID 174470741
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343350

Frequently Asked Questions

What is the IUPAC name of 4,5-dinitro-2H-phthalazin-1-one?
The IUPAC name of 4,5-dinitro-2H-phthalazin-1-one (CID 157320634) is 4,5-dinitro-2H-phthalazin-1-one.
What is the SMILES notation for 4,5-dinitro-2H-phthalazin-1-one?
The canonical SMILES for 4,5-dinitro-2H-phthalazin-1-one is O=c1[nH]nc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 4,5-dinitro-2H-phthalazin-1-one?
The InChIKey is RCSQEELKHYAYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O5/c13-8-4-2-1-3-5(11(14)15)6(4)7(9-10-8)12(16)17/h1-3H,(H,10,13).
What are the key properties of 4,5-dinitro-2H-phthalazin-1-one?
4,5-dinitro-2H-phthalazin-1-one has a molecular weight of 236.14 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitro-2H-phthalazin-1-one is sourced from PubChem (CID 157320634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).