2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile

C12H8BrN3O — CID 66319114

IUPAC2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ncncc2Br)cc1
InChIInChI=1S/C12H8BrN3O/c13-11-7-15-8-16-12(11)17-10-3-1-9(2-4-10)5-6-14/h1-4,7-8H,5H2
InChIKeyQDCVJRLKQVQPAS-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.10
Rot. Bonds3

About 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile

2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile (PubChem CID 66319114) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
PubChem CID66319114
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ncncc2Br)cc1
InChIInChI=1S/C12H8BrN3O/c13-11-7-15-8-16-12(11)17-10-3-1-9(2-4-10)5-6-14/h1-4,7-8H,5H2
InChIKeyQDCVJRLKQVQPAS-UHFFFAOYSA-N
XLogP3.10
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile (CID 66319114) is 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile is N#CCc1ccc(Oc2ncncc2Br)cc1.
What is the InChIKey of 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
The InChIKey is QDCVJRLKQVQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-11-7-15-8-16-12(11)17-10-3-1-9(2-4-10)5-6-14/h1-4,7-8H,5H2.
What are the key properties of 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile has a molecular weight of 290.12 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile is sourced from PubChem (CID 66319114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).