N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide

C13H15N3O — CID 103997858

IUPACN-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCN(CCC#N)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H15N3O/c1-16(6-2-5-14)13(17)10-3-4-11-8-15-9-12(11)7-10/h3-4,7,15H,2,6,8-9H2,1H3
InChIKeyWARFUSPEWGMOQZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.28
Rot. Bonds3

About N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide

N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103997858) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103997858
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCN(CCC#N)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H15N3O/c1-16(6-2-5-14)13(17)10-3-4-11-8-15-9-12(11)7-10/h3-4,7,15H,2,6,8-9H2,1H3
InChIKeyWARFUSPEWGMOQZ-UHFFFAOYSA-N
XLogP1.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998615
N-methyl-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999072
2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
CID 112547658
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
N-[(4-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998007
N-(1H-imidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999017
N-methyl-N-(2-methylsulfanylethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 112658883
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113475632
2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
CID 112547700

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103997858) is N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide is CN(CCC#N)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is WARFUSPEWGMOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16(6-2-5-14)13(17)10-3-4-11-8-15-9-12(11)7-10/h3-4,7,15H,2,6,8-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 229.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103997858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).