5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid

C12H9NO5 — CID 66595028

IUPAC5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCOC(=O)c1cccc2[nH]c(C(=O)O)cc(=O)c12
InChIInChI=1S/C12H9NO5/c1-18-12(17)6-3-2-4-7-10(6)9(14)5-8(13-7)11(15)16/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyTXJQBBRZOPDIKG-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.01
Rot. Bonds2

About 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid

5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 66595028) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID66595028
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCOC(=O)c1cccc2[nH]c(C(=O)O)cc(=O)c12
InChIInChI=1S/C12H9NO5/c1-18-12(17)6-3-2-4-7-10(6)9(14)5-8(13-7)11(15)16/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyTXJQBBRZOPDIKG-UHFFFAOYSA-N
XLogP1.01
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 9-oxo-2-phenyl-1,5-dihydropyrido[3,2-b]indole-4-carboxylate
CID 66604900
methyl 2-amino-3-cyano-1H-indole-4-carboxylate
CID 156877058
methyl 6H-indolo[3,2-b]quinoxaline-10-carboxylate
CID 57126543
methyl 5-fluoro-6-methoxy-4-oxo-1H-quinoline-2-carboxylate
CID 131850530
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
acetamide;4-oxo-1H-quinoline-2-carboxylic acid
CID 160920347
9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
2-O-ethyl 5-O-methyl 8-fluoro-4-oxo-1H-quinoline-2,5-dicarboxylate
CID 58959693
ethane;methyl 8-methyl-9-oxo-10H-acridine-4-carboxylate
CID 143617162
ethyl 4-oxo-5-propan-2-yl-1H-quinoline-2-carboxylate
CID 19735183
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid
CID 1779

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid (CID 66595028) is 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid is COC(=O)c1cccc2[nH]c(C(=O)O)cc(=O)c12.
What is the InChIKey of 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is TXJQBBRZOPDIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-18-12(17)6-3-2-4-7-10(6)9(14)5-8(13-7)11(15)16/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid?
5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66595028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).