2-(bromomethyl)quinoline-4-carbonitrile

C11H7BrN2 — CID 45123456

IUPAC2-(bromomethyl)quinoline-4-carbonitrile
SMILESN#Cc1cc(CBr)nc2ccccc12
InChIInChI=1S/C11H7BrN2/c12-6-9-5-8(7-13)10-3-1-2-4-11(10)14-9/h1-5H,6H2
InChIKeySUDPJVKEZGPOKY-UHFFFAOYSA-N
MW247.09 g/mol
LogP3.00
Rot. Bonds1

About 2-(bromomethyl)quinoline-4-carbonitrile

2-(bromomethyl)quinoline-4-carbonitrile (PubChem CID 45123456) has the molecular formula C11H7BrN2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(bromomethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)quinoline-4-carbonitrile
PubChem CID45123456
Molecular FormulaC11H7BrN2
Molecular Weight247.09 g/mol
Exact Mass245.98
IUPAC Name2-(bromomethyl)quinoline-4-carbonitrile
SMILESN#Cc1cc(CBr)nc2ccccc12
InChIInChI=1S/C11H7BrN2/c12-6-9-5-8(7-13)10-3-1-2-4-11(10)14-9/h1-5H,6H2
InChIKeySUDPJVKEZGPOKY-UHFFFAOYSA-N
XLogP3.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)quinoline-4-carbonitrile?
The IUPAC name of 2-(bromomethyl)quinoline-4-carbonitrile (CID 45123456) is 2-(bromomethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)quinoline-4-carbonitrile?
The canonical SMILES for 2-(bromomethyl)quinoline-4-carbonitrile is N#Cc1cc(CBr)nc2ccccc12.
What is the InChIKey of 2-(bromomethyl)quinoline-4-carbonitrile?
The InChIKey is SUDPJVKEZGPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2/c12-6-9-5-8(7-13)10-3-1-2-4-11(10)14-9/h1-5H,6H2.
What are the key properties of 2-(bromomethyl)quinoline-4-carbonitrile?
2-(bromomethyl)quinoline-4-carbonitrile has a molecular weight of 247.09 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 45123456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).