4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C17H28INO2 — CID 144521842

IUPAC4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC(C)(C)CC1CC(CC(C)(C)C)C2C(=O)N(I)C(=O)C12
InChIInChI=1S/C17H28INO2/c1-16(2,3)8-10-7-11(9-17(4,5)6)13-12(10)14(20)19(18)15(13)21/h10-13H,7-9H2,1-6H3
InChIKeyHUWWELPHJWHQIX-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.45
Rot. Bonds2

About 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 144521842) has the molecular formula C17H28INO2 and a molecular weight of 405.32 g/mol. Its IUPAC name is 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID144521842
Molecular FormulaC17H28INO2
Molecular Weight405.32 g/mol
Exact Mass405.12
IUPAC Name4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC(C)(C)CC1CC(CC(C)(C)C)C2C(=O)N(I)C(=O)C12
InChIInChI=1S/C17H28INO2/c1-16(2,3)8-10-7-11(9-17(4,5)6)13-12(10)14(20)19(18)15(13)21/h10-13H,7-9H2,1-6H3
InChIKeyHUWWELPHJWHQIX-UHFFFAOYSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 144521842) is 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC(C)(C)CC1CC(CC(C)(C)C)C2C(=O)N(I)C(=O)C12.
What is the InChIKey of 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is HUWWELPHJWHQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28INO2/c1-16(2,3)8-10-7-11(9-17(4,5)6)13-12(10)14(20)19(18)15(13)21/h10-13H,7-9H2,1-6H3.
What are the key properties of 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 405.32 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2,2-dimethylpropyl)-2-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 144521842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).