8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid

C9H5ClN2O3 — CID 3363561

IUPAC8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C9H5ClN2O3/c10-5-3-1-2-4-6(5)11-12-7(8(4)13)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKeyPVBRPYULLYDLKC-UHFFFAOYSA-N
MW224.60 g/mol
LogP1.27
Rot. Bonds1

About 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid

8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid (PubChem CID 3363561) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
PubChem CID3363561
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C9H5ClN2O3/c10-5-3-1-2-4-6(5)11-12-7(8(4)13)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKeyPVBRPYULLYDLKC-UHFFFAOYSA-N
XLogP1.27
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The IUPAC name of 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid (CID 3363561) is 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid is O=C(O)c1n[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The InChIKey is PVBRPYULLYDLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c10-5-3-1-2-4-6(5)11-12-7(8(4)13)9(14)15/h1-3H,(H,11,13)(H,14,15).
What are the key properties of 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid has a molecular weight of 224.60 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-oxo-1H-cinnoline-3-carboxylic acid is sourced from PubChem (CID 3363561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).