2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H16N2O2 — CID 25014798

IUPAC2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Nc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-3,6-7,11-12,15H,4-5,8-9H2
InChIKeyRDNRYVQMJNDQST-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.19
Rot. Bonds2

About 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 25014798) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID25014798
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Nc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-3,6-7,11-12,15H,4-5,8-9H2
InChIKeyRDNRYVQMJNDQST-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 25014798) is 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1Nc1ccccc1.
What is the InChIKey of 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RDNRYVQMJNDQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-3,6-7,11-12,15H,4-5,8-9H2.
What are the key properties of 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 25014798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).