3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile

C16H13BrN2 — CID 102815043

IUPAC3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H13BrN2/c17-15-7-12(10-18)8-16(9-15)19-6-5-13-3-1-2-4-14(13)11-19/h1-4,7-9H,5-6,11H2
InChIKeyJDQNBEFGMLHCIF-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.88
Rot. Bonds1

About 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile

3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (PubChem CID 102815043) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
PubChem CID102815043
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H13BrN2/c17-15-7-12(10-18)8-16(9-15)19-6-5-13-3-1-2-4-14(13)11-19/h1-4,7-9H,5-6,11H2
InChIKeyJDQNBEFGMLHCIF-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
3-bromo-5-thiomorpholin-4-ylbenzonitrile
CID 102815217
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyridine-3-carbonitrile
CID 102545053
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504
4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
CID 78945837
3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322
3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
CID 102819118
4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
CID 146108544
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
CID 102816254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (CID 102815043) is 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is N#Cc1cc(Br)cc(N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The InChIKey is JDQNBEFGMLHCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-15-7-12(10-18)8-16(9-15)19-6-5-13-3-1-2-4-14(13)11-19/h1-4,7-9H,5-6,11H2.
What are the key properties of 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile has a molecular weight of 313.20 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 102815043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).