[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C13H11NO5 — CID 3683974

IUPAC[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCNC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H11NO5/c1-14-11(15)7-18-12(16)9-6-8-4-2-3-5-10(8)19-13(9)17/h2-6H,7H2,1H3,(H,14,15)
InChIKeyRHEKDTZGFWXOKD-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.70
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 3683974) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID3683974
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCNC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H11NO5/c1-14-11(15)7-18-12(16)9-6-8-4-2-3-5-10(8)19-13(9)17/h2-6H,7H2,1H3,(H,14,15)
InChIKeyRHEKDTZGFWXOKD-UHFFFAOYSA-N
XLogP0.70
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 9290349
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2353597
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 3683974) is [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate is CNC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is RHEKDTZGFWXOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-14-11(15)7-18-12(16)9-6-8-4-2-3-5-10(8)19-13(9)17/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).