4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile

C16H11N3O2 — CID 107796103

IUPAC4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1C#N
InChIInChI=1S/C16H11N3O2/c17-8-10-5-6-12(7-11(10)9-18)19-15(20)13-3-1-2-4-14(13)16(19)21/h1-2,5-7,13-14H,3-4H2/t13-,14+
InChIKeyGJQKPZWQCQDBHX-OKILXGFUSA-N
MW277.28 g/mol
LogP1.89
Rot. Bonds1

About 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile

4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile (PubChem CID 107796103) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile
PubChem CID107796103
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1C#N
InChIInChI=1S/C16H11N3O2/c17-8-10-5-6-12(7-11(10)9-18)19-15(20)13-3-1-2-4-14(13)16(19)21/h1-2,5-7,13-14H,3-4H2/t13-,14+
InChIKeyGJQKPZWQCQDBHX-OKILXGFUSA-N
XLogP1.89
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile (CID 107796103) is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile is N#Cc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1C#N.
What is the InChIKey of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile?
The InChIKey is GJQKPZWQCQDBHX-OKILXGFUSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-8-10-5-6-12(7-11(10)9-18)19-15(20)13-3-1-2-4-14(13)16(19)21/h1-2,5-7,13-14H,3-4H2/t13-,14+.
What are the key properties of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile?
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107796103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).