5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid

C9H4Cl2N2O3 — CID 84819589

IUPAC5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2ccc(Cl)c(Cl)c2c1=O
InChIInChI=1S/C9H4Cl2N2O3/c10-3-1-2-4-5(6(3)11)8(14)7(9(15)16)13-12-4/h1-2H,(H,12,14)(H,15,16)
InChIKeyFZEUJWZOBXKYSD-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.93
Rot. Bonds1

About 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid

5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid (PubChem CID 84819589) has the molecular formula C9H4Cl2N2O3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid
PubChem CID84819589
Molecular FormulaC9H4Cl2N2O3
Molecular Weight259.05 g/mol
Exact Mass257.96
IUPAC Name5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2ccc(Cl)c(Cl)c2c1=O
InChIInChI=1S/C9H4Cl2N2O3/c10-3-1-2-4-5(6(3)11)8(14)7(9(15)16)13-12-4/h1-2H,(H,12,14)(H,15,16)
InChIKeyFZEUJWZOBXKYSD-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 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The IUPAC name of 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid (CID 84819589) is 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The canonical SMILES for 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid is O=C(O)c1n[nH]c2ccc(Cl)c(Cl)c2c1=O.
What is the InChIKey of 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The InChIKey is FZEUJWZOBXKYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O3/c10-3-1-2-4-5(6(3)11)8(14)7(9(15)16)13-12-4/h1-2H,(H,12,14)(H,15,16).
What are the key properties of 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid?
5,6-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 5,6-dichloro-4-oxo-1H-cinnoline-3-carboxylic acid is sourced from PubChem (CID 84819589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).