(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H16BrNO3 — CID 110023690

IUPAC(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(Br)ccc2O)C1
InChIInChI=1S/C13H16BrNO3/c1-8(16)9-4-5-15(7-9)13(18)11-6-10(14)2-3-12(11)17/h2-3,6,8-9,16-17H,4-5,7H2,1H3
InChIKeyITKCNHCIFABSCZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.00
Rot. Bonds2

About (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 110023690) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID110023690
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(Br)ccc2O)C1
InChIInChI=1S/C13H16BrNO3/c1-8(16)9-4-5-15(7-9)13(18)11-6-10(14)2-3-12(11)17/h2-3,6,8-9,16-17H,4-5,7H2,1H3
InChIKeyITKCNHCIFABSCZ-UHFFFAOYSA-N
XLogP2.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 110023690) is (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cc(Br)ccc2O)C1.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ITKCNHCIFABSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(16)9-4-5-15(7-9)13(18)11-6-10(14)2-3-12(11)17/h2-3,6,8-9,16-17H,4-5,7H2,1H3.
What are the key properties of (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 314.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110023690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).