phthalazine-6-carboxylic acid

C9H6N2O2 — CID 21134817

IUPACphthalazine-6-carboxylic acid
SMILESO=C(O)c1ccc2cnncc2c1
InChIInChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-4-10-11-5-8(7)3-6/h1-5H,(H,12,13)
InChIKeyYYDVLCPZNBCTMT-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.33
Rot. Bonds1

About phthalazine-6-carboxylic acid

phthalazine-6-carboxylic acid (PubChem CID 21134817) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is phthalazine-6-carboxylic acid.

Molecular Properties

Compound Namephthalazine-6-carboxylic acid
PubChem CID21134817
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Namephthalazine-6-carboxylic acid
SMILESO=C(O)c1ccc2cnncc2c1
InChIInChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-4-10-11-5-8(7)3-6/h1-5H,(H,12,13)
InChIKeyYYDVLCPZNBCTMT-UHFFFAOYSA-N
XLogP1.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phthalazine-6-carboxylic acid?
The IUPAC name of phthalazine-6-carboxylic acid (CID 21134817) is phthalazine-6-carboxylic acid.
What is the SMILES notation for phthalazine-6-carboxylic acid?
The canonical SMILES for phthalazine-6-carboxylic acid is O=C(O)c1ccc2cnncc2c1.
What is the InChIKey of phthalazine-6-carboxylic acid?
The InChIKey is YYDVLCPZNBCTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-4-10-11-5-8(7)3-6/h1-5H,(H,12,13).
What are the key properties of phthalazine-6-carboxylic acid?
phthalazine-6-carboxylic acid has a molecular weight of 174.16 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phthalazine-6-carboxylic acid is sourced from PubChem (CID 21134817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).