(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile

C8H8BrN3O — CID 176711312

IUPAC(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile
SMILESC[C@@](O)(CC#N)c1ncc(Br)cn1
InChIInChI=1S/C8H8BrN3O/c1-8(13,2-3-10)7-11-4-6(9)5-12-7/h4-5,13H,2H2,1H3/t8-/m1/s1
InChIKeyDVUAHSKOELBMPD-MRVPVSSYSA-N
MW242.08 g/mol
LogP1.36
Rot. Bonds2

About (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile

(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile (PubChem CID 176711312) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile.

Molecular Properties

Compound Name(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile
PubChem CID176711312
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile
SMILESC[C@@](O)(CC#N)c1ncc(Br)cn1
InChIInChI=1S/C8H8BrN3O/c1-8(13,2-3-10)7-11-4-6(9)5-12-7/h4-5,13H,2H2,1H3/t8-/m1/s1
InChIKeyDVUAHSKOELBMPD-MRVPVSSYSA-N
XLogP1.36
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile?
The IUPAC name of (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile (CID 176711312) is (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile.
What is the SMILES notation for (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile?
The canonical SMILES for (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile is C[C@@](O)(CC#N)c1ncc(Br)cn1.
What is the InChIKey of (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile?
The InChIKey is DVUAHSKOELBMPD-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c1-8(13,2-3-10)7-11-4-6(9)5-12-7/h4-5,13H,2H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile?
(3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile has a molecular weight of 242.08 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromopyrimidin-2-yl)-3-hydroxybutanenitrile is sourced from PubChem (CID 176711312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).