dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate

C13H8Cl3NO5 — CID 18929910

IUPACdimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c2cc(Cl)c(Cl)c(Cl)c2c(=O)c1C(=O)OC
InChIInChI=1S/C13H8Cl3NO5/c1-21-12(19)7-10(13(20)22-2)17-5-3-4(14)8(15)9(16)6(5)11(7)18/h3H,1-2H3,(H,17,18)
InChIKeyOHCUTQJILGQKIY-UHFFFAOYSA-N
MW364.57 g/mol
LogP3.06
Rot. Bonds2

About dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate

dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate (PubChem CID 18929910) has the molecular formula C13H8Cl3NO5 and a molecular weight of 364.57 g/mol. Its IUPAC name is dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate
PubChem CID18929910
Molecular FormulaC13H8Cl3NO5
Molecular Weight364.57 g/mol
Exact Mass362.95
IUPAC Namedimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c2cc(Cl)c(Cl)c(Cl)c2c(=O)c1C(=O)OC
InChIInChI=1S/C13H8Cl3NO5/c1-21-12(19)7-10(13(20)22-2)17-5-3-4(14)8(15)9(16)6(5)11(7)18/h3H,1-2H3,(H,17,18)
InChIKeyOHCUTQJILGQKIY-UHFFFAOYSA-N
XLogP3.06
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
dimethyl 7-fluoro-6-methyl-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 134913493
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856
dimethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 58929029
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate
CID 133092682
methyl 3-amino-4-chloro-1H-indole-2-carboxylate
CID 4777731
methyl 5-bromo-4-chloro-2-oxo-1H-quinoline-7-carboxylate
CID 141490943
4,5,6,7-tetrachloro-3-hydroxy-1H-quinolin-2-one
CID 54144640
methyl 7-chloro-5-ethyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54726653
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate (CID 18929910) is dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate is COC(=O)c1[nH]c2cc(Cl)c(Cl)c(Cl)c2c(=O)c1C(=O)OC.
What is the InChIKey of dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate?
The InChIKey is OHCUTQJILGQKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO5/c1-21-12(19)7-10(13(20)22-2)17-5-3-4(14)8(15)9(16)6(5)11(7)18/h3H,1-2H3,(H,17,18).
What are the key properties of dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate?
dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate has a molecular weight of 364.57 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate is sourced from PubChem (CID 18929910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).