5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile

C19H17BrFN3O4S — CID 142309508

IUPAC5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)ccc1S(=O)N1CCC(O)(CO)C1.N#Cc1ccc(O)cc1F
InChIInChI=1S/C12H13BrN2O3S.C7H4FNO/c13-10-1-2-11(9(5-10)6-14)19(18)15-4-3-12(17,7-15)8-16;8-7-3-6(10)2-1-5(7)4-9/h1-2,5,16-17H,3-4,7-8H2;1-3,10H
InChIKeyFTBVGLMWSHSWOH-UHFFFAOYSA-N
MW482.33 g/mol
LogP2.18
Rot. Bonds3

About 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile

5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile (PubChem CID 142309508) has the molecular formula C19H17BrFN3O4S and a molecular weight of 482.33 g/mol. Its IUPAC name is 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile
PubChem CID142309508
Molecular FormulaC19H17BrFN3O4S
Molecular Weight482.33 g/mol
Exact Mass481.01
IUPAC Name5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)ccc1S(=O)N1CCC(O)(CO)C1.N#Cc1ccc(O)cc1F
InChIInChI=1S/C12H13BrN2O3S.C7H4FNO/c13-10-1-2-11(9(5-10)6-14)19(18)15-4-3-12(17,7-15)8-16;8-7-3-6(10)2-1-5(7)4-9/h1-2,5,16-17H,3-4,7-8H2;1-3,10H
InChIKeyFTBVGLMWSHSWOH-UHFFFAOYSA-N
XLogP2.18
TPSA128.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile (CID 142309508) is 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile is N#Cc1cc(Br)ccc1S(=O)N1CCC(O)(CO)C1.N#Cc1ccc(O)cc1F.
What is the InChIKey of 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile?
The InChIKey is FTBVGLMWSHSWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S.C7H4FNO/c13-10-1-2-11(9(5-10)6-14)19(18)15-4-3-12(17,7-15)8-16;8-7-3-6(10)2-1-5(7)4-9/h1-2,5,16-17H,3-4,7-8H2;1-3,10H.
What are the key properties of 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile?
5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile has a molecular weight of 482.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 142309508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).