4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile

C16H14N2O2 — CID 7952243

IUPAC4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C16H14N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,5-8,13-14H,3-4,10H2/t13-,14-/m0/s1
InChIKeyZPJCMSBUSVXASU-KBPBESRZSA-N
MW266.30 g/mol
LogP2.01
Rot. Bonds2

About 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile

4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile (PubChem CID 7952243) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
PubChem CID7952243
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C16H14N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,5-8,13-14H,3-4,10H2/t13-,14-/m0/s1
InChIKeyZPJCMSBUSVXASU-KBPBESRZSA-N
XLogP2.01
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile (CID 7952243) is 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile?
The InChIKey is ZPJCMSBUSVXASU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,5-8,13-14H,3-4,10H2/t13-,14-/m0/s1.
What are the key properties of 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile?
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 7952243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).