[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate

C12H10BrNO3 — CID 9017294

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H10BrNO3/c1-2-6-14-11(15)8-17-12(16)9-4-3-5-10(13)7-9/h1,3-5,7H,6,8H2,(H,14,15)
InChIKeyNUYZXRCDQAFUPP-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.36
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate (PubChem CID 9017294) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
PubChem CID9017294
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H10BrNO3/c1-2-6-14-11(15)8-17-12(16)9-4-3-5-10(13)7-9/h1,3-5,7H,6,8H2,(H,14,15)
InChIKeyNUYZXRCDQAFUPP-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
CID 7959943
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate
CID 9076352
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
CID 8807791
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate (CID 9017294) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate is C#CCNC(=O)COC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate?
The InChIKey is NUYZXRCDQAFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-6-14-11(15)8-17-12(16)9-4-3-5-10(13)7-9/h1,3-5,7H,6,8H2,(H,14,15).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate has a molecular weight of 296.12 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate is sourced from PubChem (CID 9017294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).