dimethyl phthalazine-1,4-dicarboxylate

C12H10N2O4 — CID 15566087

IUPACdimethyl phthalazine-1,4-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c2ccccc12
InChIInChI=1S/C12H10N2O4/c1-17-11(15)9-7-5-3-4-6-8(7)10(14-13-9)12(16)18-2/h3-6H,1-2H3
InChIKeyBFPQYVKXVFKSGF-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.20
Rot. Bonds2

About dimethyl phthalazine-1,4-dicarboxylate

dimethyl phthalazine-1,4-dicarboxylate (PubChem CID 15566087) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is dimethyl phthalazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl phthalazine-1,4-dicarboxylate
PubChem CID15566087
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namedimethyl phthalazine-1,4-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c2ccccc12
InChIInChI=1S/C12H10N2O4/c1-17-11(15)9-7-5-3-4-6-8(7)10(14-13-9)12(16)18-2/h3-6H,1-2H3
InChIKeyBFPQYVKXVFKSGF-UHFFFAOYSA-N
XLogP1.20
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl phthalazine-1,4-dicarboxylate?
The IUPAC name of dimethyl phthalazine-1,4-dicarboxylate (CID 15566087) is dimethyl phthalazine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl phthalazine-1,4-dicarboxylate?
The canonical SMILES for dimethyl phthalazine-1,4-dicarboxylate is COC(=O)c1nnc(C(=O)OC)c2ccccc12.
What is the InChIKey of dimethyl phthalazine-1,4-dicarboxylate?
The InChIKey is BFPQYVKXVFKSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-17-11(15)9-7-5-3-4-6-8(7)10(14-13-9)12(16)18-2/h3-6H,1-2H3.
What are the key properties of dimethyl phthalazine-1,4-dicarboxylate?
dimethyl phthalazine-1,4-dicarboxylate has a molecular weight of 246.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phthalazine-1,4-dicarboxylate is sourced from PubChem (CID 15566087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).