7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid

C9H4Cl2N2O3 — CID 23270559

IUPAC7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c(Cl)c(Cl)ccc2c1=O
InChIInChI=1S/C9H4Cl2N2O3/c10-4-2-1-3-6(5(4)11)12-13-7(8(3)14)9(15)16/h1-2H,(H,12,14)(H,15,16)
InChIKeyFTOCTSBTVLDEIV-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.93
Rot. Bonds1

About 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid

7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid (PubChem CID 23270559) has the molecular formula C9H4Cl2N2O3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid
PubChem CID23270559
Molecular FormulaC9H4Cl2N2O3
Molecular Weight259.05 g/mol
Exact Mass257.96
IUPAC Name7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c(Cl)c(Cl)ccc2c1=O
InChIInChI=1S/C9H4Cl2N2O3/c10-4-2-1-3-6(5(4)11)12-13-7(8(3)14)9(15)16/h1-2H,(H,12,14)(H,15,16)
InChIKeyFTOCTSBTVLDEIV-UHFFFAOYSA-N
XLogP1.93
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The IUPAC name of 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid (CID 23270559) is 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid.
What is the SMILES notation for 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The canonical SMILES for 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid is O=C(O)c1n[nH]c2c(Cl)c(Cl)ccc2c1=O.
What is the InChIKey of 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The InChIKey is FTOCTSBTVLDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O3/c10-4-2-1-3-6(5(4)11)12-13-7(8(3)14)9(15)16/h1-2H,(H,12,14)(H,15,16).
What are the key properties of 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid has a molecular weight of 259.05 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid is sourced from PubChem (CID 23270559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).