phthalazine;phthalic acid

C16H12N2O4 — CID 18406356

IUPACphthalazine;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.c1ccc2cnncc2c1
InChIInChI=1S/C8H6N2.C8H6O4/c1-2-4-8-6-10-9-5-7(8)3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H;1-4H,(H,9,10)(H,11,12)
InChIKeyRMSQSAHZMVTRAL-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.71
Rot. Bonds2

About phthalazine;phthalic acid

phthalazine;phthalic acid (PubChem CID 18406356) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is phthalazine;phthalic acid.

Molecular Properties

Compound Namephthalazine;phthalic acid
PubChem CID18406356
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namephthalazine;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.c1ccc2cnncc2c1
InChIInChI=1S/C8H6N2.C8H6O4/c1-2-4-8-6-10-9-5-7(8)3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H;1-4H,(H,9,10)(H,11,12)
InChIKeyRMSQSAHZMVTRAL-UHFFFAOYSA-N
XLogP2.71
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phthalazine;phthalic acid?
The IUPAC name of phthalazine;phthalic acid (CID 18406356) is phthalazine;phthalic acid.
What is the SMILES notation for phthalazine;phthalic acid?
The canonical SMILES for phthalazine;phthalic acid is O=C(O)c1ccccc1C(=O)O.c1ccc2cnncc2c1.
What is the InChIKey of phthalazine;phthalic acid?
The InChIKey is RMSQSAHZMVTRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C8H6O4/c1-2-4-8-6-10-9-5-7(8)3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H;1-4H,(H,9,10)(H,11,12).
What are the key properties of phthalazine;phthalic acid?
phthalazine;phthalic acid has a molecular weight of 296.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phthalazine;phthalic acid is sourced from PubChem (CID 18406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).