7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile

C15H9BrN2O — CID 23370213

IUPAC7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(-c2ccoc2)c2ccc(CBr)cc2n1
InChIInChI=1S/C15H9BrN2O/c16-7-10-1-2-13-14(11-3-4-19-9-11)6-12(8-17)18-15(13)5-10/h1-6,9H,7H2
InChIKeyRTNIVTKXVQPLID-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.26
Rot. Bonds2

About 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile

7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile (PubChem CID 23370213) has the molecular formula C15H9BrN2O and a molecular weight of 313.15 g/mol. Its IUPAC name is 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile.

Molecular Properties

Compound Name7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile
PubChem CID23370213
Molecular FormulaC15H9BrN2O
Molecular Weight313.15 g/mol
Exact Mass311.99
IUPAC Name7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(-c2ccoc2)c2ccc(CBr)cc2n1
InChIInChI=1S/C15H9BrN2O/c16-7-10-1-2-13-14(11-3-4-19-9-11)6-12(8-17)18-15(13)5-10/h1-6,9H,7H2
InChIKeyRTNIVTKXVQPLID-UHFFFAOYSA-N
XLogP4.26
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile?
The IUPAC name of 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile (CID 23370213) is 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile.
What is the SMILES notation for 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile?
The canonical SMILES for 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile is N#Cc1cc(-c2ccoc2)c2ccc(CBr)cc2n1.
What is the InChIKey of 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile?
The InChIKey is RTNIVTKXVQPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O/c16-7-10-1-2-13-14(11-3-4-19-9-11)6-12(8-17)18-15(13)5-10/h1-6,9H,7H2.
What are the key properties of 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile?
7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile has a molecular weight of 313.15 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile is sourced from PubChem (CID 23370213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).