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

C19H16N4O — CID 130430518

IUPACN-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2
InChIInChI=1S/C19H16N4O/c1-13(24)22-9-15-6-17-10-23(12-21)11-19(17)18(7-15)16-4-2-14(8-20)3-5-16/h2-7H,9-11H2,1H3,(H,22,24)
InChIKeyVZZQEAXKNWWVRC-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.66
Rot. Bonds3

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

N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide (PubChem CID 130430518) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
PubChem CID130430518
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC NameN-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2
InChIInChI=1S/C19H16N4O/c1-13(24)22-9-15-6-17-10-23(12-21)11-19(17)18(7-15)16-4-2-14(8-20)3-5-16/h2-7H,9-11H2,1H3,(H,22,24)
InChIKeyVZZQEAXKNWWVRC-UHFFFAOYSA-N
XLogP2.66
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 130430432
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
6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
CID 130430596
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
N-[(4-cyanophenyl)methyl]-4-methyl-3-phenylbenzamide
CID 123481458
5-(4-cyanophenyl)-1-methyl-6-oxopyridine-3-carbohydrazide
CID 151720091
4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430470

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
The IUPAC name of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide (CID 130430518) is N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide is CC(=O)NCc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2.
What is the InChIKey of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
The InChIKey is VZZQEAXKNWWVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-13(24)22-9-15-6-17-10-23(12-21)11-19(17)18(7-15)16-4-2-14(8-20)3-5-16/h2-7H,9-11H2,1H3,(H,22,24).
What are the key properties of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide?
N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide has a molecular weight of 316.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 130430518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).