3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione

C15H8N4O8 — CID 175683936

IUPAC3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione
SMILESO=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1O)n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H8N4O8/c20-12-9(5-6-10(18(24)25)11(12)19(26)27)15(23)17-14(22)8-4-2-1-3-7(8)13(21)16-17/h1-6,20H,(H,16,21)
InChIKeyHKPSFFUQIZCSSQ-UHFFFAOYSA-N
MW372.25 g/mol
LogP0.90
Rot. Bonds3

About 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione

3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione (PubChem CID 175683936) has the molecular formula C15H8N4O8 and a molecular weight of 372.25 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione
PubChem CID175683936
Molecular FormulaC15H8N4O8
Molecular Weight372.25 g/mol
Exact Mass372.03
IUPAC Name3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione
SMILESO=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1O)n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H8N4O8/c20-12-9(5-6-10(18(24)25)11(12)19(26)27)15(23)17-14(22)8-4-2-1-3-7(8)13(21)16-17/h1-6,20H,(H,16,21)
InChIKeyHKPSFFUQIZCSSQ-UHFFFAOYSA-N
XLogP0.90
TPSA178.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-nitro-1,4-dioxo-3H-phthalazine-2-carbothioamide
CID 11448497
6-methyl-2,3-dinitrophenol
CID 14768193
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione
CID 4592242
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
(2-hydroxy-3-nitrophenyl)-pyrrol-1-ylmethanone
CID 141362308
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
sodium 6-carboxy-2,3-dinitrophenolate
CID 131712682
2,6-bis(2-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634370
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione (CID 175683936) is 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione is O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1O)n1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione?
The InChIKey is HKPSFFUQIZCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O8/c20-12-9(5-6-10(18(24)25)11(12)19(26)27)15(23)17-14(22)8-4-2-1-3-7(8)13(21)16-17/h1-6,20H,(H,16,21).
What are the key properties of 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione?
3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione has a molecular weight of 372.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,4-dinitrobenzoyl)-2H-phthalazine-1,4-dione is sourced from PubChem (CID 175683936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).