5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid

C10H4Cl3NO3 — CID 718154

IUPAC5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Cl)cc(Cl)c(Cl)c2c1=O
InChIInChI=1S/C10H4Cl3NO3/c11-4-1-5(12)8-6(7(4)13)9(15)3(2-14-8)10(16)17/h1-2H,(H,14,15)(H,16,17)
InChIKeyDIMMLVONVUPWHB-UHFFFAOYSA-N
MW292.51 g/mol
LogP3.19
Rot. Bonds1

About 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid

5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 718154) has the molecular formula C10H4Cl3NO3 and a molecular weight of 292.51 g/mol. Its IUPAC name is 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID718154
Molecular FormulaC10H4Cl3NO3
Molecular Weight292.51 g/mol
Exact Mass290.93
IUPAC Name5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Cl)cc(Cl)c(Cl)c2c1=O
InChIInChI=1S/C10H4Cl3NO3/c11-4-1-5(12)8-6(7(4)13)9(15)3(2-14-8)10(16)17/h1-2H,(H,14,15)(H,16,17)
InChIKeyDIMMLVONVUPWHB-UHFFFAOYSA-N
XLogP3.19
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-Quinolinecarboxylic acid, 5,7-dichloro-4-hydroxy-
CID 735362
Ethyl 7,8-dichloro-4-hydroxyquinoline-3-carboxylate
CID 331151
7,8-Dichloroquinoline-4-one-3-carboxylic acid
CID 693139
8-Chloro-4-hydroxyquinoline-3-carboxylic acid
CID 270753
6-Chloro-4-hydroxyquinoline-3-carboxylic acid
CID 254956
5,8-Dichloro-4-hydroxyquinoline-3-carboxylic acid
CID 4023555
Ethyl 5,8-dichloro-4-hydroxyquinoline-3-carboxylate
CID 718677
6,8-Dichloro-4-hydroxyquinoline-3-carboxylic acid
CID 268950
Ethyl 6,8-dichloro-4-hydroxyquinoline-3-carboxylate
CID 269214
Sitafloxacin Impurity L
CID 12770898
6,8-Dichloro-1-cyclopropyl-7-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CID 13579171
5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 14519552

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid (CID 718154) is 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2c(Cl)cc(Cl)c(Cl)c2c1=O.
What is the InChIKey of 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is DIMMLVONVUPWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3NO3/c11-4-1-5(12)8-6(7(4)13)9(15)3(2-14-8)10(16)17/h1-2H,(H,14,15)(H,16,17).
What are the key properties of 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid?
5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 292.51 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 718154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).