5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C12H12ClNO4 — CID 19747531

IUPAC5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)Nc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO4/c1-18-12(17)6-5-9(11(15)16)14-8-4-2-3-7(13)10(6)8/h2-4,6,9,14H,5H2,1H3,(H,15,16)
InChIKeyATHHJRDDJOWENP-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.87
Rot. Bonds2

About 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 19747531) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID19747531
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)Nc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO4/c1-18-12(17)6-5-9(11(15)16)14-8-4-2-3-7(13)10(6)8/h2-4,6,9,14H,5H2,1H3,(H,15,16)
InChIKeyATHHJRDDJOWENP-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168466
dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
CID 15168461
(2S)-5-chloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 130615096
methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate
CID 71607305
methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 67856757
5-chloro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
CID 82158894
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
methyl (2R,4R)-4-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67722375
methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate
CID 22759450
methyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 799405
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 19747531) is 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COC(=O)C1CC(C(=O)O)Nc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is ATHHJRDDJOWENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-12(17)6-5-9(11(15)16)14-8-4-2-3-7(13)10(6)8/h2-4,6,9,14H,5H2,1H3,(H,15,16).
What are the key properties of 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 19747531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).