3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile

C14H11BrN2 — CID 70498099

IUPAC3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile
SMILESCC(c1ccccc1)c1cnc(C#N)c(Br)c1
InChIInChI=1S/C14H11BrN2/c1-10(11-5-3-2-4-6-11)12-7-13(15)14(8-16)17-9-12/h2-7,9-10H,1H3
InChIKeyXKXPXDYBNIARFD-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.87
Rot. Bonds2

About 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile

3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile (PubChem CID 70498099) has the molecular formula C14H11BrN2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile
PubChem CID70498099
Molecular FormulaC14H11BrN2
Molecular Weight287.16 g/mol
Exact Mass286.01
IUPAC Name3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile
SMILESCC(c1ccccc1)c1cnc(C#N)c(Br)c1
InChIInChI=1S/C14H11BrN2/c1-10(11-5-3-2-4-6-11)12-7-13(15)14(8-16)17-9-12/h2-7,9-10H,1H3
InChIKeyXKXPXDYBNIARFD-UHFFFAOYSA-N
XLogP3.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Brompheniramine
CID 6834
Pheniramine
CID 4761
Zimelidine
CID 5365247
Dexbrompheniramine
CID 16960
2-(4-Bromophenyl)-5-pentylpyridine
CID 3092175
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
5-Phenyl-2-propylpyridine
CID 529355
2-Methyl-5-phenylpyridine
CID 76744
Lopac-P-6902
CID 667440
2-(4-Bromophenyl)-5-butylpyridine
CID 3126214
2-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridinium
CID 5926345
trans-2-(m-Cyanostyryl)pyridine
CID 18763276

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile (CID 70498099) is 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile is CC(c1ccccc1)c1cnc(C#N)c(Br)c1.
What is the InChIKey of 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile?
The InChIKey is XKXPXDYBNIARFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2/c1-10(11-5-3-2-4-6-11)12-7-13(15)14(8-16)17-9-12/h2-7,9-10H,1H3.
What are the key properties of 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile?
3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile has a molecular weight of 287.16 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 70498099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).