2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide

C18H16INO3 — CID 26757516

IUPAC2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1I
InChIInChI=1S/C18H16INO3/c19-14-6-2-1-5-13(14)17(21)20-12-7-8-15-16(11-12)23-18(22-15)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,21)
InChIKeyNCTDLPNWRUCYET-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.59
Rot. Bonds2

About 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide

2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (PubChem CID 26757516) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.

Molecular Properties

Compound Name2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
PubChem CID26757516
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1I
InChIInChI=1S/C18H16INO3/c19-14-6-2-1-5-13(14)17(21)20-12-7-8-15-16(11-12)23-18(22-15)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,21)
InChIKeyNCTDLPNWRUCYET-UHFFFAOYSA-N
XLogP4.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 36599096
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 38922652
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
CID 46646361
2,3-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293162
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 42280319
2-(2-methoxyethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 55997077
1-benzyl-2-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 47078302
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173901

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The IUPAC name of 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (CID 26757516) is 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.
What is the SMILES notation for 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The canonical SMILES for 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1I.
What is the InChIKey of 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The InChIKey is NCTDLPNWRUCYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO3/c19-14-6-2-1-5-13(14)17(21)20-12-7-8-15-16(11-12)23-18(22-15)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,21).
What are the key properties of 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide has a molecular weight of 421.23 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is sourced from PubChem (CID 26757516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).