5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione

C16H20N2O2 — CID 61470075

IUPAC5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione
SMILESCCC1CCC(N2C(=O)c3ccc(N)cc3C2=O)CC1
InChIInChI=1S/C16H20N2O2/c1-2-10-3-6-12(7-4-10)18-15(19)13-8-5-11(17)9-14(13)16(18)20/h5,8-10,12H,2-4,6-7,17H2,1H3
InChIKeyIVTNNHMECPGFSM-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.83
Rot. Bonds2

About 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione

5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione (PubChem CID 61470075) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione
PubChem CID61470075
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione
SMILESCCC1CCC(N2C(=O)c3ccc(N)cc3C2=O)CC1
InChIInChI=1S/C16H20N2O2/c1-2-10-3-6-12(7-4-10)18-15(19)13-8-5-11(17)9-14(13)16(18)20/h5,8-10,12H,2-4,6-7,17H2,1H3
InChIKeyIVTNNHMECPGFSM-UHFFFAOYSA-N
XLogP2.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione (CID 61470075) is 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione is CCC1CCC(N2C(=O)c3ccc(N)cc3C2=O)CC1.
What is the InChIKey of 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione?
The InChIKey is IVTNNHMECPGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-10-3-6-12(7-4-10)18-15(19)13-8-5-11(17)9-14(13)16(18)20/h5,8-10,12H,2-4,6-7,17H2,1H3.
What are the key properties of 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione?
5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione has a molecular weight of 272.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 61470075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).