N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide

C16H12BrN3O — CID 103998397

IUPACN-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc3c(c2)CNC3)c(Br)c1
InChIInChI=1S/C16H12BrN3O/c17-14-5-10(7-18)1-4-15(14)20-16(21)11-2-3-12-8-19-9-13(12)6-11/h1-6,19H,8-9H2,(H,20,21)
InChIKeyIMIRLVHDYZSVMA-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.18
Rot. Bonds2

About N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide

N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103998397) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103998397
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC NameN-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc3c(c2)CNC3)c(Br)c1
InChIInChI=1S/C16H12BrN3O/c17-14-5-10(7-18)1-4-15(14)20-16(21)11-2-3-12-8-19-9-13(12)6-11/h1-6,19H,8-9H2,(H,20,21)
InChIKeyIMIRLVHDYZSVMA-UHFFFAOYSA-N
XLogP3.18
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-bromo-4-cyanophenyl)-4-chlorobenzamide
CID 103841848
N-(2-bromo-4-cyanophenyl)-3-chloro-4-hydroxybenzamide
CID 107791108
N-(4-amino-2-bromophenyl)-4-cyanobenzamide
CID 43549549
N-(4-bromo-2-fluorophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997721
N-(2-bromo-4-cyanophenyl)-1H-pyrazole-4-carboxamide
CID 61259361
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461
N-(5-bromo-2-hydroxyphenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999166
3-bromo-N-(2-bromo-4-cyanophenyl)-5-methylbenzamide
CID 104852225
N-(2-amino-4-cyanophenyl)-3-bromo-4-fluorobenzamide
CID 107948846
3-amino-N-(2-bromo-4-cyanophenyl)-1H-pyrazole-5-carboxamide
CID 107796825
N-(2-bromo-4-cyanophenyl)-6-hydrazinylpyridine-3-carboxamide
CID 107793977
N-(2-iodophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997885

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103998397) is N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide is N#Cc1ccc(NC(=O)c2ccc3c(c2)CNC3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is IMIRLVHDYZSVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-14-5-10(7-18)1-4-15(14)20-16(21)11-2-3-12-8-19-9-13(12)6-11/h1-6,19H,8-9H2,(H,20,21).
What are the key properties of N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 342.20 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103998397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).