[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate

C13H10BrNO4 — CID 7365612

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)c1ccc[nH]1
InChIInChI=1S/C13H10BrNO4/c14-8-3-4-11(16)9(6-8)13(18)19-7-12(17)10-2-1-5-15-10/h1-6,15-16H,7H2
InChIKeyNKZKSVBCXMCKFK-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.52
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 7365612) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
PubChem CID7365612
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)c1ccc[nH]1
InChIInChI=1S/C13H10BrNO4/c14-8-3-4-11(16)9(6-8)13(18)19-7-12(17)10-2-1-5-15-10/h1-6,15-16H,7H2
InChIKeyNKZKSVBCXMCKFK-UHFFFAOYSA-N
XLogP2.52
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759
(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
CID 7365706
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-bromo-2-hydroxybenzoate
CID 27213584
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
CID 3282695
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7786303
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate (CID 7365612) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)ccc1O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is NKZKSVBCXMCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c14-8-3-4-11(16)9(6-8)13(18)19-7-12(17)10-2-1-5-15-10/h1-6,15-16H,7H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 324.13 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7365612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).