ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate

C16H21NO4 — CID 143454813

IUPACethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCC.CCOC(=O)c1c[nH]c2c(CO)cc(C)cc2c1=O
InChIInChI=1S/C14H15NO4.C2H6/c1-3-19-14(18)11-6-15-12-9(7-16)4-8(2)5-10(12)13(11)17;1-2/h4-6,16H,3,7H2,1-2H3,(H,15,17);1-2H3
InChIKeyFJXGDFJMPMUNRE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.53
Rot. Bonds3

About ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate

ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 143454813) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID143454813
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCC.CCOC(=O)c1c[nH]c2c(CO)cc(C)cc2c1=O
InChIInChI=1S/C14H15NO4.C2H6/c1-3-19-14(18)11-6-15-12-9(7-16)4-8(2)5-10(12)13(11)17;1-2/h4-6,16H,3,7H2,1-2H3,(H,15,17);1-2H3
InChIKeyFJXGDFJMPMUNRE-UHFFFAOYSA-N
XLogP2.53
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 18698543
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817
ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121313
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
ethyl 8-hydroxy-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 15675226
ethyl 2-chloro-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 13217735
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-ethyl-8-hydroxy-4-oxo-1H-1,6-naphthyridine-3-carboxylate
CID 59242632
ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 143454813) is ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate is CC.CCOC(=O)c1c[nH]c2c(CO)cc(C)cc2c1=O.
What is the InChIKey of ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is FJXGDFJMPMUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4.C2H6/c1-3-19-14(18)11-6-15-12-9(7-16)4-8(2)5-10(12)13(11)17;1-2/h4-6,16H,3,7H2,1-2H3,(H,15,17);1-2H3.
What are the key properties of ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 143454813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).