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

C14H17BrN2 — CID 102816533

IUPAC3-bromo-5-(2-methylazepan-1-yl)benzonitrile
SMILESCC1CCCCCN1c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2/c1-11-5-3-2-4-6-17(11)14-8-12(10-16)7-13(15)9-14/h7-9,11H,2-6H2,1H3
InChIKeyKQSAIYHYBPLXCS-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.09
Rot. Bonds1

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

3-bromo-5-(2-methylazepan-1-yl)benzonitrile (PubChem CID 102816533) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-bromo-5-(2-methylazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-methylazepan-1-yl)benzonitrile
PubChem CID102816533
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name3-bromo-5-(2-methylazepan-1-yl)benzonitrile
SMILESCC1CCCCCN1c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2/c1-11-5-3-2-4-6-17(11)14-8-12(10-16)7-13(15)9-14/h7-9,11H,2-6H2,1H3
InChIKeyKQSAIYHYBPLXCS-UHFFFAOYSA-N
XLogP4.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
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3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
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4-(2-methylazetidin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylazepan-1-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(2-methylazepan-1-yl)benzonitrile (CID 102816533) is 3-bromo-5-(2-methylazepan-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-methylazepan-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-methylazepan-1-yl)benzonitrile is CC1CCCCCN1c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-methylazepan-1-yl)benzonitrile?
The InChIKey is KQSAIYHYBPLXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-11-5-3-2-4-6-17(11)14-8-12(10-16)7-13(15)9-14/h7-9,11H,2-6H2,1H3.
What are the key properties of 3-bromo-5-(2-methylazepan-1-yl)benzonitrile?
3-bromo-5-(2-methylazepan-1-yl)benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylazepan-1-yl)benzonitrile is sourced from PubChem (CID 102816533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).