2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile

C12H12BrN3O4 — CID 87478214

IUPAC2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
SMILESN#CC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H12BrN3O4/c13-3-1-7-6-16(12(19)15-11(7)18)10-5-8(17)9(20-10)2-4-14/h1,3,6,8-10,17H,2,5H2,(H,15,18,19)/b3-1+/t8-,9+,10+/m0/s1
InChIKeyQKYNQLVTQIQOTD-GOIXXYQUSA-N
MW342.15 g/mol
LogP0.46
Rot. Bonds3

About 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile

2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile (PubChem CID 87478214) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
PubChem CID87478214
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
SMILESN#CC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H12BrN3O4/c13-3-1-7-6-16(12(19)15-11(7)18)10-5-8(17)9(20-10)2-4-14/h1,3,6,8-10,17H,2,5H2,(H,15,18,19)/b3-1+/t8-,9+,10+/m0/s1
InChIKeyQKYNQLVTQIQOTD-GOIXXYQUSA-N
XLogP0.46
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
(E)-3-[1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
CID 173475709
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile (CID 87478214) is 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile is N#CC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile?
The InChIKey is QKYNQLVTQIQOTD-GOIXXYQUSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c13-3-1-7-6-16(12(19)15-11(7)18)10-5-8(17)9(20-10)2-4-14/h1,3,6,8-10,17H,2,5H2,(H,15,18,19)/b3-1+/t8-,9+,10+/m0/s1.
What are the key properties of 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile?
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile has a molecular weight of 342.15 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile is sourced from PubChem (CID 87478214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).