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

C18H15IN2O5 — CID 38922652

IUPAC2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C18H15IN2O5/c19-14-5-4-12(21(23)24)10-13(14)17(22)20-11-3-6-15-16(9-11)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,20,22)
InChIKeyXZNJJEADNQFYPV-UHFFFAOYSA-N
MW466.23 g/mol
LogP4.49
Rot. Bonds3

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

2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (PubChem CID 38922652) has the molecular formula C18H15IN2O5 and a molecular weight of 466.23 g/mol. Its IUPAC name is 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.

Molecular Properties

Compound Name2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
PubChem CID38922652
Molecular FormulaC18H15IN2O5
Molecular Weight466.23 g/mol
Exact Mass466.00
IUPAC Name2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C18H15IN2O5/c19-14-5-4-12(21(23)24)10-13(14)17(22)20-11-3-6-15-16(9-11)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,20,22)
InChIKeyXZNJJEADNQFYPV-UHFFFAOYSA-N
XLogP4.49
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173890
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
2-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280389
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
CID 38925983
5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine
CID 24623556
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
N-(3-chloro-5-fluorophenyl)-2-iodo-5-nitrobenzamide
CID 103774972
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The IUPAC name of 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (CID 38922652) is 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.
What is the SMILES notation for 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The canonical SMILES for 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The InChIKey is XZNJJEADNQFYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O5/c19-14-5-4-12(21(23)24)10-13(14)17(22)20-11-3-6-15-16(9-11)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,20,22).
What are the key properties of 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide has a molecular weight of 466.23 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is sourced from PubChem (CID 38922652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).