2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate

C16H12N4O6-2 — CID 6969277

IUPAC2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate
SMILESCc1nn(CC(=O)[O-])c(=O)c2cc3c(C)nn(CC(=O)[O-])c(=O)c3cc12
InChIInChI=1S/C16H14N4O6/c1-7-9-3-12-10(8(2)18-20(16(12)26)6-14(23)24)4-11(9)15(25)19(17-7)5-13(21)22/h3-4H,5-6H2,1-2H3,(H,21,22)(H,23,24)/p-2
InChIKeyZQYBPNRCEYDVOR-UHFFFAOYSA-L
MW356.29 g/mol
LogP-2.78
Rot. Bonds4

About 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate

2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate (PubChem CID 6969277) has the molecular formula C16H12N4O6-2 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate.

Molecular Properties

Compound Name2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate
PubChem CID6969277
Molecular FormulaC16H12N4O6-2
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate
SMILESCc1nn(CC(=O)[O-])c(=O)c2cc3c(C)nn(CC(=O)[O-])c(=O)c3cc12
InChIInChI=1S/C16H14N4O6/c1-7-9-3-12-10(8(2)18-20(16(12)26)6-14(23)24)4-11(9)15(25)19(17-7)5-13(21)22/h3-4H,5-6H2,1-2H3,(H,21,22)(H,23,24)/p-2
InChIKeyZQYBPNRCEYDVOR-UHFFFAOYSA-L
XLogP-2.78
TPSA150.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 51208445
2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one
CID 13327031
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38295923
2-(4-methyl-1-oxophthalazin-2-yl)-N',N'-diphenylacetohydrazide
CID 55390619
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylphenyl)acetamide
CID 745849
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026
N-(1-adamantyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 46558629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate?
The IUPAC name of 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate (CID 6969277) is 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate.
What is the SMILES notation for 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate?
The canonical SMILES for 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate is Cc1nn(CC(=O)[O-])c(=O)c2cc3c(C)nn(CC(=O)[O-])c(=O)c3cc12.
What is the InChIKey of 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate?
The InChIKey is ZQYBPNRCEYDVOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14N4O6/c1-7-9-3-12-10(8(2)18-20(16(12)26)6-14(23)24)4-11(9)15(25)19(17-7)5-13(21)22/h3-4H,5-6H2,1-2H3,(H,21,22)(H,23,24)/p-2.
What are the key properties of 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate?
2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate has a molecular weight of 356.29 g/mol, XLogP of -2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxylatomethyl)-4,9-dimethyl-1,6-dioxopyridazino[4,5-g]phthalazin-7-yl]acetate is sourced from PubChem (CID 6969277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).