N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide

C20H15N5O — CID 130430432

IUPACN-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cc2c(c(-c3ccc(C#N)cc3C#N)c1)CN(C#N)C2
InChIInChI=1S/C20H15N5O/c1-13(26)24-9-15-5-17-10-25(12-23)11-20(17)19(6-15)18-3-2-14(7-21)4-16(18)8-22/h2-6H,9-11H2,1H3,(H,24,26)
InChIKeyLVKUOQXCCVSBCT-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.53
Rot. Bonds3

About N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide

N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide (PubChem CID 130430432) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
PubChem CID130430432
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC NameN-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cc2c(c(-c3ccc(C#N)cc3C#N)c1)CN(C#N)C2
InChIInChI=1S/C20H15N5O/c1-13(26)24-9-15-5-17-10-25(12-23)11-20(17)19(6-15)18-3-2-14(7-21)4-16(18)8-22/h2-6H,9-11H2,1H3,(H,24,26)
InChIKeyLVKUOQXCCVSBCT-UHFFFAOYSA-N
XLogP2.53
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 130430518
N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide
CID 130430524
4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430517
4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
CID 130430725
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)acetamide
CID 163915439
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide
CID 130430428
4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430470
N-[(6-cyano-1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 139469862
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
The IUPAC name of N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide (CID 130430432) is N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide is CC(=O)NCc1cc2c(c(-c3ccc(C#N)cc3C#N)c1)CN(C#N)C2.
What is the InChIKey of N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
The InChIKey is LVKUOQXCCVSBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-13(26)24-9-15-5-17-10-25(12-23)11-20(17)19(6-15)18-3-2-14(7-21)4-16(18)8-22/h2-6H,9-11H2,1H3,(H,24,26).
What are the key properties of N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide has a molecular weight of 341.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 130430432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).