2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H20N2O4 — CID 139233822

IUPAC2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(OC)c(/C=N/N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C17H20N2O4/c1-22-12-7-8-15(23-2)11(9-12)10-18-19-16(20)13-5-3-4-6-14(13)17(19)21/h7-10,13-14H,3-6H2,1-2H3/b18-10+
InChIKeyAMJBXIQWIMTZBV-VCHYOVAHSA-N
MW316.36 g/mol
LogP2.21
Rot. Bonds4

About 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 139233822) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID139233822
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(OC)c(/C=N/N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C17H20N2O4/c1-22-12-7-8-15(23-2)11(9-12)10-18-19-16(20)13-5-3-4-6-14(13)17(19)21/h7-10,13-14H,3-6H2,1-2H3/b18-10+
InChIKeyAMJBXIQWIMTZBV-VCHYOVAHSA-N
XLogP2.21
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 139233822) is 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(OC)c(/C=N/N2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is AMJBXIQWIMTZBV-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-12-7-8-15(23-2)11(9-12)10-18-19-16(20)13-5-3-4-6-14(13)17(19)21/h7-10,13-14H,3-6H2,1-2H3/b18-10+.
What are the key properties of 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 316.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 139233822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).