[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

C17H16N2O5 — CID 8729284

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCC(=O)N(C)CCC#N)cc(=O)c2c1
InChIInChI=1S/C17H16N2O5/c1-11-4-5-14-12(8-11)13(20)9-15(24-14)17(22)23-10-16(21)19(2)7-3-6-18/h4-5,8-9H,3,7,10H2,1-2H3
InChIKeyOTGXUDWEHMNEPY-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.63
Rot. Bonds5

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729284) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729284
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCC(=O)N(C)CCC#N)cc(=O)c2c1
InChIInChI=1S/C17H16N2O5/c1-11-4-5-14-12(8-11)13(20)9-15(24-14)17(22)23-10-16(21)19(2)7-3-6-18/h4-5,8-9H,3,7,10H2,1-2H3
InChIKeyOTGXUDWEHMNEPY-UHFFFAOYSA-N
XLogP1.63
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728970
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729103
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729253
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729007
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728811
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
[2-(2-ethoxyanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728814

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (CID 8729284) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)OCC(=O)N(C)CCC#N)cc(=O)c2c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is OTGXUDWEHMNEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-4-5-14-12(8-11)13(20)9-15(24-14)17(22)23-10-16(21)19(2)7-3-6-18/h4-5,8-9H,3,7,10H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).