2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C19H19N3O2 — CID 162528681

IUPAC2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2C2=CCN(C(C)=O)CC2)C1=O
InChIInChI=1S/C19H19N3O2/c1-13(10-20)11-22-12-18-16(4-3-5-17(18)19(22)24)15-6-8-21(9-7-15)14(2)23/h3-6H,1,7-9,11-12H2,2H3
InChIKeyZJVALZZETLVNCB-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.36
Rot. Bonds3

About 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528681) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528681
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2C2=CCN(C(C)=O)CC2)C1=O
InChIInChI=1S/C19H19N3O2/c1-13(10-20)11-22-12-18-16(4-3-5-17(18)19(22)24)15-6-8-21(9-7-15)14(2)23/h3-6H,1,7-9,11-12H2,2H3
InChIKeyZJVALZZETLVNCB-UHFFFAOYSA-N
XLogP2.36
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528408
2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529212
2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528289
2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528390
2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 166913688
tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 162529314
1-[4-(1-hydroxynaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 18751551
1-[4-(2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59326965
4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridazine-3,6-dione
CID 162482077
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528681) is 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(cccc2C2=CCN(C(C)=O)CC2)C1=O.
What is the InChIKey of 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is ZJVALZZETLVNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13(10-20)11-22-12-18-16(4-3-5-17(18)19(22)24)15-6-8-21(9-7-15)14(2)23/h3-6H,1,7-9,11-12H2,2H3.
What are the key properties of 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 321.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).