5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid

C10H5Cl2NO3 — CID 78205786

IUPAC5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(Cl)C=C(Cl)C2C1=O
InChIInChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3,8H,(H,15,16)
InChIKeyCKIZXTCSFLWJPE-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.85
Rot. Bonds1

About 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid

5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid (PubChem CID 78205786) has the molecular formula C10H5Cl2NO3 and a molecular weight of 258.06 g/mol. Its IUPAC name is 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
PubChem CID78205786
Molecular FormulaC10H5Cl2NO3
Molecular Weight258.06 g/mol
Exact Mass256.96
IUPAC Name5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(Cl)C=C(Cl)C2C1=O
InChIInChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3,8H,(H,15,16)
InChIKeyCKIZXTCSFLWJPE-UHFFFAOYSA-N
XLogP1.85
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid (CID 78205786) is 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid is O=C(O)C1=CN=C2C=C(Cl)C=C(Cl)C2C1=O.
What is the InChIKey of 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The InChIKey is CKIZXTCSFLWJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3,8H,(H,15,16).
What are the key properties of 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid has a molecular weight of 258.06 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid is sourced from PubChem (CID 78205786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).