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

C9H5ClN2O3 — CID 10680695

IUPAC7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-12-7(8(5)13)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKeyIOHNOHSBQYKQFG-UHFFFAOYSA-N
MW224.60 g/mol
LogP1.27
Rot. Bonds1

About 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid

7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid (PubChem CID 10680695) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
PubChem CID10680695
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-12-7(8(5)13)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKeyIOHNOHSBQYKQFG-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 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The IUPAC name of 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid (CID 10680695) is 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid is O=C(O)c1n[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
The InChIKey is IOHNOHSBQYKQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-12-7(8(5)13)9(14)15/h1-3H,(H,11,13)(H,14,15).
What are the key properties of 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid?
7-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 7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid is sourced from PubChem (CID 10680695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).