ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate

C14H12N2O3 — CID 117060106

IUPACethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(CC#N)ccc2[nH]1
InChIInChI=1S/C14H12N2O3/c1-2-19-14(18)12-8-13(17)10-7-9(5-6-15)3-4-11(10)16-12/h3-4,7-8H,2,5H2,1H3,(H,16,17)
InChIKeySTRSQRPDIVRFML-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.77
Rot. Bonds3

About ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate

ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 117060106) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate
PubChem CID117060106
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Nameethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(CC#N)ccc2[nH]1
InChIInChI=1S/C14H12N2O3/c1-2-19-14(18)12-8-13(17)10-7-9(5-6-15)3-4-11(10)16-12/h3-4,7-8H,2,5H2,1H3,(H,16,17)
InChIKeySTRSQRPDIVRFML-UHFFFAOYSA-N
XLogP1.77
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
CID 70096807
methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate
CID 178121539
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
4-oxo-6-propyl-1H-quinoline-2-carboxylic acid
CID 63375917
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 7-chloro-5-ethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19735198
ethyl 7-bromo-5-ethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19735211
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate (CID 117060106) is ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(CC#N)ccc2[nH]1.
What is the InChIKey of ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is STRSQRPDIVRFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-2-19-14(18)12-8-13(17)10-7-9(5-6-15)3-4-11(10)16-12/h3-4,7-8H,2,5H2,1H3,(H,16,17).
What are the key properties of ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate?
ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 117060106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).