5,6,8-trichloro-2-methylquinoline-4-carboxylic acid

C11H6Cl3NO2 — CID 82574812

IUPAC5,6,8-trichloro-2-methylquinoline-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C11H6Cl3NO2/c1-4-2-5(11(16)17)8-9(14)6(12)3-7(13)10(8)15-4/h2-3H,1H3,(H,16,17)
InChIKeyAEMOGSQOLYFUHF-UHFFFAOYSA-N
MW290.53 g/mol
LogP4.20
Rot. Bonds1

About 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid

5,6,8-trichloro-2-methylquinoline-4-carboxylic acid (PubChem CID 82574812) has the molecular formula C11H6Cl3NO2 and a molecular weight of 290.53 g/mol. Its IUPAC name is 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name5,6,8-trichloro-2-methylquinoline-4-carboxylic acid
PubChem CID82574812
Molecular FormulaC11H6Cl3NO2
Molecular Weight290.53 g/mol
Exact Mass288.95
IUPAC Name5,6,8-trichloro-2-methylquinoline-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C11H6Cl3NO2/c1-4-2-5(11(16)17)8-9(14)6(12)3-7(13)10(8)15-4/h2-3H,1H3,(H,16,17)
InChIKeyAEMOGSQOLYFUHF-UHFFFAOYSA-N
XLogP4.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate
CID 82575199
6-bromo-8-chloro-2-methylquinoline-4-carboxylic acid
CID 82184087
4-chloro-2,6-dimethylquinoline-8-carboxylic acid
CID 82574820
5,6,8-trichloro-N,N,2-trimethylquinolin-4-amine
CID 82581254
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050
6-chloro-8-hydroxy-2-methylquinoline-4-carboxylic acid
CID 154201700
methyl 5,8-dichloro-2-methylquinoline-4-carboxylate
CID 82574673
8-bromo-2,6-dimethylquinoline-4-carboxylic acid
CID 82184081
4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine
CID 82577824
6-chloro-2,4-dimethylquinoline-8-carboxylic acid
CID 82574745
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
2-(6,8-dichloro-2-methylquinolin-4-yl)acetic acid
CID 82449379

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid?
The IUPAC name of 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid (CID 82574812) is 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid?
The canonical SMILES for 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid is Cc1cc(C(=O)O)c2c(Cl)c(Cl)cc(Cl)c2n1.
What is the InChIKey of 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid?
The InChIKey is AEMOGSQOLYFUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO2/c1-4-2-5(11(16)17)8-9(14)6(12)3-7(13)10(8)15-4/h2-3H,1H3,(H,16,17).
What are the key properties of 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid?
5,6,8-trichloro-2-methylquinoline-4-carboxylic acid has a molecular weight of 290.53 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trichloro-2-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 82574812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).