2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione

C16H21NO2 — CID 22754194

IUPAC2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESC=C1C=CCC2C(=O)N(C3CCC(C)CC3)C(=O)C12
InChIInChI=1S/C16H21NO2/c1-10-6-8-12(9-7-10)17-15(18)13-5-3-4-11(2)14(13)16(17)19/h3-4,10,12-14H,2,5-9H2,1H3
InChIKeyFPZJWOSMYAIMGP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds1

About 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione

2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione (PubChem CID 22754194) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
PubChem CID22754194
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESC=C1C=CCC2C(=O)N(C3CCC(C)CC3)C(=O)C12
InChIInChI=1S/C16H21NO2/c1-10-6-8-12(9-7-10)17-15(18)13-5-3-4-11(2)14(13)16(17)19/h3-4,10,12-14H,2,5-9H2,1H3
InChIKeyFPZJWOSMYAIMGP-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione (CID 22754194) is 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione is C=C1C=CCC2C(=O)N(C3CCC(C)CC3)C(=O)C12.
What is the InChIKey of 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is FPZJWOSMYAIMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-6-8-12(9-7-10)17-15(18)13-5-3-4-11(2)14(13)16(17)19/h3-4,10,12-14H,2,5-9H2,1H3.
What are the key properties of 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 259.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 22754194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).