3-[bromo-(3-cyanophenyl)methyl]benzonitrile

C15H9BrN2 — CID 22767699

IUPAC3-[bromo-(3-cyanophenyl)methyl]benzonitrile
SMILESN#Cc1cccc(C(Br)c2cccc(C#N)c2)c1
InChIInChI=1S/C15H9BrN2/c16-15(13-5-1-3-11(7-13)9-17)14-6-2-4-12(8-14)10-18/h1-8,15H
InChIKeyIFTHTMDIIAXVGE-UHFFFAOYSA-N
MW297.16 g/mol
LogP3.91
Rot. Bonds2

About 3-[bromo-(3-cyanophenyl)methyl]benzonitrile

3-[bromo-(3-cyanophenyl)methyl]benzonitrile (PubChem CID 22767699) has the molecular formula C15H9BrN2 and a molecular weight of 297.16 g/mol. Its IUPAC name is 3-[bromo-(3-cyanophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[bromo-(3-cyanophenyl)methyl]benzonitrile
PubChem CID22767699
Molecular FormulaC15H9BrN2
Molecular Weight297.16 g/mol
Exact Mass295.99
IUPAC Name3-[bromo-(3-cyanophenyl)methyl]benzonitrile
SMILESN#Cc1cccc(C(Br)c2cccc(C#N)c2)c1
InChIInChI=1S/C15H9BrN2/c16-15(13-5-1-3-11(7-13)9-17)14-6-2-4-12(8-14)10-18/h1-8,15H
InChIKeyIFTHTMDIIAXVGE-UHFFFAOYSA-N
XLogP3.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 53.91
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

3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-cyanophenyl)methyl]benzonitrile?
The IUPAC name of 3-[bromo-(3-cyanophenyl)methyl]benzonitrile (CID 22767699) is 3-[bromo-(3-cyanophenyl)methyl]benzonitrile.
What is the SMILES notation for 3-[bromo-(3-cyanophenyl)methyl]benzonitrile?
The canonical SMILES for 3-[bromo-(3-cyanophenyl)methyl]benzonitrile is N#Cc1cccc(C(Br)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[bromo-(3-cyanophenyl)methyl]benzonitrile?
The InChIKey is IFTHTMDIIAXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2/c16-15(13-5-1-3-11(7-13)9-17)14-6-2-4-12(8-14)10-18/h1-8,15H.
What are the key properties of 3-[bromo-(3-cyanophenyl)methyl]benzonitrile?
3-[bromo-(3-cyanophenyl)methyl]benzonitrile has a molecular weight of 297.16 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-cyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 22767699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).