2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide

C17H23IN2O2 — CID 66524204

IUPAC2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)N1C(=O)c2cc(I)ccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C17H23IN2O2/c1-6-10(2)20-14(15(21)19-17(3,4)5)12-8-7-11(18)9-13(12)16(20)22/h7-10,14H,6H2,1-5H3,(H,19,21)
InChIKeyOPBJVRJLBGSYKE-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.50
Rot. Bonds3

About 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide

2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 66524204) has the molecular formula C17H23IN2O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide
PubChem CID66524204
Molecular FormulaC17H23IN2O2
Molecular Weight414.29 g/mol
Exact Mass414.08
IUPAC Name2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)N1C(=O)c2cc(I)ccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C17H23IN2O2/c1-6-10(2)20-14(15(21)19-17(3,4)5)12-8-7-11(18)9-13(12)16(20)22/h7-10,14H,6H2,1-5H3,(H,19,21)
InChIKeyOPBJVRJLBGSYKE-UHFFFAOYSA-N
XLogP3.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide (CID 66524204) is 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide is CCC(C)N1C(=O)c2cc(I)ccc2C1C(=O)NC(C)(C)C.
What is the InChIKey of 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is OPBJVRJLBGSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O2/c1-6-10(2)20-14(15(21)19-17(3,4)5)12-8-7-11(18)9-13(12)16(20)22/h7-10,14H,6H2,1-5H3,(H,19,21).
What are the key properties of 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide?
2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 414.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-tert-butyl-5-iodo-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 66524204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).