7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid

C10H5Cl2NO3 — CID 146158526

IUPAC7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C(Cl)=C(Cl)C=CC2C1=O
InChIInChI=1S/C10H5Cl2NO3/c11-6-2-1-4-8(7(6)12)13-3-5(9(4)14)10(15)16/h1-4H,(H,15,16)
InChIKeyGXBXHPQNXVTOIB-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.85
Rot. Bonds1

About 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid

7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid (PubChem CID 146158526) has the molecular formula C10H5Cl2NO3 and a molecular weight of 258.06 g/mol. Its IUPAC name is 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
PubChem CID146158526
Molecular FormulaC10H5Cl2NO3
Molecular Weight258.06 g/mol
Exact Mass256.96
IUPAC Name7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C(Cl)=C(Cl)C=CC2C1=O
InChIInChI=1S/C10H5Cl2NO3/c11-6-2-1-4-8(7(6)12)13-3-5(9(4)14)10(15)16/h1-4H,(H,15,16)
InChIKeyGXBXHPQNXVTOIB-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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Related Compounds

7-fluoro-4-oxo-4aH-quinoline-3-carboxylic acid
CID 78170320
4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid
CID 178185936
7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid
CID 71304020
6-methyl-4-oxo-4aH-quinoline-3-carboxylic acid
CID 71650456
5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid
CID 74552918
7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid
CID 74814754
7-acetyl-4-oxo-4aH-quinoline-3-carboxylic acid
CID 77519949
5-Chloro-8-methylidene-4-oxoquinoline-3-carboxylic acid
CID 77620612
6-ethyl-4-oxo-4aH-quinoline-3-carboxylic acid
CID 77620630
8-chloro-6-methyl-4-oxo-4aH-quinoline-3-carboxylic acid
CID 77620646
6,8-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid
CID 77620972
4-oxo-4aH-quinoline-3,7-dicarboxylic acid
CID 78170322

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The IUPAC name of 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid (CID 146158526) is 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid.
What is the SMILES notation for 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The canonical SMILES for 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid is O=C(O)C1=CN=C2C(Cl)=C(Cl)C=CC2C1=O.
What is the InChIKey of 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The InChIKey is GXBXHPQNXVTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO3/c11-6-2-1-4-8(7(6)12)13-3-5(9(4)14)10(15)16/h1-4H,(H,15,16).
What are the key properties of 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid?
7,8-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 7,8-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid is sourced from PubChem (CID 146158526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).