5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile

C16H14BrN3 — CID 105357850

IUPAC5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc2c(c1)CNC2
InChIInChI=1S/C16H14BrN3/c17-15-3-4-16(13(6-15)7-18)20-8-11-1-2-12-9-19-10-14(12)5-11/h1-6,19-20H,8-10H2
InChIKeyACFWFHHWRJURAV-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.54
Rot. Bonds3

About 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile

5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile (PubChem CID 105357850) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
PubChem CID105357850
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc2c(c1)CNC2
InChIInChI=1S/C16H14BrN3/c17-15-3-4-16(13(6-15)7-18)20-8-11-1-2-12-9-19-10-14(12)5-11/h1-6,19-20H,8-10H2
InChIKeyACFWFHHWRJURAV-UHFFFAOYSA-N
XLogP3.54
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
CID 105358180
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyridazine-4-carbonitrile
CID 105357834
5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 82702421
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
CID 105358064
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 105358018
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile (CID 105357850) is 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile is N#Cc1cc(Br)ccc1NCc1ccc2c(c1)CNC2.
What is the InChIKey of 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile?
The InChIKey is ACFWFHHWRJURAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-15-3-4-16(13(6-15)7-18)20-8-11-1-2-12-9-19-10-14(12)5-11/h1-6,19-20H,8-10H2.
What are the key properties of 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile?
5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile has a molecular weight of 328.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 105357850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).