4-chlorophthalazine-1-carboxylic acid

C9H5ClN2O2 — CID 748355

IUPAC4-chlorophthalazine-1-carboxylic acid
SMILESO=C(O)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C9H5ClN2O2/c10-8-6-4-2-1-3-5(6)7(9(13)14)11-12-8/h1-4H,(H,13,14)
InChIKeyPRNRSHKVXIGMHX-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.98
Rot. Bonds1

About 4-chlorophthalazine-1-carboxylic acid

4-chlorophthalazine-1-carboxylic acid (PubChem CID 748355) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 4-chlorophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-chlorophthalazine-1-carboxylic acid
PubChem CID748355
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name4-chlorophthalazine-1-carboxylic acid
SMILESO=C(O)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C9H5ClN2O2/c10-8-6-4-2-1-3-5(6)7(9(13)14)11-12-8/h1-4H,(H,13,14)
InChIKeyPRNRSHKVXIGMHX-UHFFFAOYSA-N
XLogP1.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chlorophthalazine-1-carboxylic acid?
The IUPAC name of 4-chlorophthalazine-1-carboxylic acid (CID 748355) is 4-chlorophthalazine-1-carboxylic acid.
What is the SMILES notation for 4-chlorophthalazine-1-carboxylic acid?
The canonical SMILES for 4-chlorophthalazine-1-carboxylic acid is O=C(O)c1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-chlorophthalazine-1-carboxylic acid?
The InChIKey is PRNRSHKVXIGMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-8-6-4-2-1-3-5(6)7(9(13)14)11-12-8/h1-4H,(H,13,14).
What are the key properties of 4-chlorophthalazine-1-carboxylic acid?
4-chlorophthalazine-1-carboxylic acid has a molecular weight of 208.60 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorophthalazine-1-carboxylic acid is sourced from PubChem (CID 748355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).