[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate

C19H15NO4 — CID 9201550

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
SMILESC#CCNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H15NO4/c1-2-11-20-17(21)12-23-19(22)18-13-7-3-5-9-15(13)24-16-10-6-4-8-14(16)18/h1,3-10,18H,11-12H2,(H,20,21)
InChIKeyYWSFHODAJDMICB-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.22
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate (PubChem CID 9201550) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
PubChem CID9201550
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
SMILESC#CCNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H15NO4/c1-2-11-20-17(21)12-23-19(22)18-13-7-3-5-9-15(13)24-16-10-6-4-8-14(16)18/h1,3-10,18H,11-12H2,(H,20,21)
InChIKeyYWSFHODAJDMICB-UHFFFAOYSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate (CID 9201550) is [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate is C#CCNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate?
The InChIKey is YWSFHODAJDMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-2-11-20-17(21)12-23-19(22)18-13-7-3-5-9-15(13)24-16-10-6-4-8-14(16)18/h1,3-10,18H,11-12H2,(H,20,21).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 9201550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).