3-bromo-5-(2-propylimidazol-1-yl)benzonitrile

C13H12BrN3 — CID 102817661

IUPAC3-bromo-5-(2-propylimidazol-1-yl)benzonitrile
SMILESCCCc1nccn1-c1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H12BrN3/c1-2-3-13-16-4-5-17(13)12-7-10(9-15)6-11(14)8-12/h4-8H,2-3H2,1H3
InChIKeyIVRKCIXQYZQPKE-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.46
Rot. Bonds3

About 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile

3-bromo-5-(2-propylimidazol-1-yl)benzonitrile (PubChem CID 102817661) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-propylimidazol-1-yl)benzonitrile
PubChem CID102817661
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name3-bromo-5-(2-propylimidazol-1-yl)benzonitrile
SMILESCCCc1nccn1-c1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H12BrN3/c1-2-3-13-16-4-5-17(13)12-7-10(9-15)6-11(14)8-12/h4-8H,2-3H2,1H3
InChIKeyIVRKCIXQYZQPKE-UHFFFAOYSA-N
XLogP3.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile (CID 102817661) is 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile is CCCc1nccn1-c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile?
The InChIKey is IVRKCIXQYZQPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-2-3-13-16-4-5-17(13)12-7-10(9-15)6-11(14)8-12/h4-8H,2-3H2,1H3.
What are the key properties of 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile?
3-bromo-5-(2-propylimidazol-1-yl)benzonitrile has a molecular weight of 290.16 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-propylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 102817661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).