2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one

C16H12N4O7 — CID 4749953

IUPAC2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)c2c1OC
InChIInChI=1S/C16H12N4O7/c1-26-13-6-3-9-8-17-18(16(21)14(9)15(13)27-2)11-5-4-10(19(22)23)7-12(11)20(24)25/h3-8H,1-2H3
InChIKeyVKSORJSTCSVIAC-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.22
Rot. Bonds5

About 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one

2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one (PubChem CID 4749953) has the molecular formula C16H12N4O7 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one
PubChem CID4749953
Molecular FormulaC16H12N4O7
Molecular Weight372.29 g/mol
Exact Mass372.07
IUPAC Name2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)c2c1OC
InChIInChI=1S/C16H12N4O7/c1-26-13-6-3-9-8-17-18(16(21)14(9)15(13)27-2)11-5-4-10(19(22)23)7-12(11)20(24)25/h3-8H,1-2H3
InChIKeyVKSORJSTCSVIAC-UHFFFAOYSA-N
XLogP2.22
TPSA139.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one (CID 4749953) is 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)c2c1OC.
What is the InChIKey of 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one?
The InChIKey is VKSORJSTCSVIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O7/c1-26-13-6-3-9-8-17-18(16(21)14(9)15(13)27-2)11-5-4-10(19(22)23)7-12(11)20(24)25/h3-8H,1-2H3.
What are the key properties of 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one?
2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one has a molecular weight of 372.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4749953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).