4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile

C17H11BrN2 — CID 126544908

IUPAC4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(CBr)ncc3ccccc23)cc1
InChIInChI=1S/C17H11BrN2/c18-9-16-17(13-7-5-12(10-19)6-8-13)15-4-2-1-3-14(15)11-20-16/h1-8,11H,9H2
InChIKeyDEIINMFTXPAKLS-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.67
Rot. Bonds2

About 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile

4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile (PubChem CID 126544908) has the molecular formula C17H11BrN2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile
PubChem CID126544908
Molecular FormulaC17H11BrN2
Molecular Weight323.19 g/mol
Exact Mass322.01
IUPAC Name4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(CBr)ncc3ccccc23)cc1
InChIInChI=1S/C17H11BrN2/c18-9-16-17(13-7-5-12(10-19)6-8-13)15-4-2-1-3-14(15)11-20-16/h1-8,11H,9H2
InChIKeyDEIINMFTXPAKLS-UHFFFAOYSA-N
XLogP4.67
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
CID 139525986
4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile
CID 145240055
4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
CID 122383144
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-(2,6-dihydroxyphenyl)benzonitrile
CID 175279550
5-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzene-1,3-dicarbonitrile
CID 134320433
4-[3-(8-quinazolin-2-ylnaphthalen-2-yl)naphthalen-1-yl]benzonitrile
CID 146654048
6-naphthalen-2-ylpyridine-3-carbonitrile
CID 10537434
3-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]phenyl]benzonitrile
CID 165060318
4-[4-(4-naphthalen-1-ylphenyl)pyrimidin-2-yl]benzonitrile
CID 155079126

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile?
The IUPAC name of 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile (CID 126544908) is 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile is N#Cc1ccc(-c2c(CBr)ncc3ccccc23)cc1.
What is the InChIKey of 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile?
The InChIKey is DEIINMFTXPAKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2/c18-9-16-17(13-7-5-12(10-19)6-8-13)15-4-2-1-3-14(15)11-20-16/h1-8,11H,9H2.
What are the key properties of 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile?
4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile has a molecular weight of 323.19 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile is sourced from PubChem (CID 126544908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).