4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile

C16H14N2O3 — CID 104849281

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C16H14N2O3/c1-21-14-8-10(9-17)6-7-13(14)18-15(19)11-4-2-3-5-12(11)16(18)20/h2-3,6-8,11-12H,4-5H2,1H3
InChIKeyAHXDWQZYAXJBNE-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.02
Rot. Bonds2

About 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile (PubChem CID 104849281) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
PubChem CID104849281
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C16H14N2O3/c1-21-14-8-10(9-17)6-7-13(14)18-15(19)11-4-2-3-5-12(11)16(18)20/h2-3,6-8,11-12H,4-5H2,1H3
InChIKeyAHXDWQZYAXJBNE-UHFFFAOYSA-N
XLogP2.02
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.02
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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile (CID 104849281) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile?
The InChIKey is AHXDWQZYAXJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-14-8-10(9-17)6-7-13(14)18-15(19)11-4-2-3-5-12(11)16(18)20/h2-3,6-8,11-12H,4-5H2,1H3.
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104849281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).