N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

C17H18INO3 — CID 20861450

IUPACN-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2I)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H18INO3/c1-11-14(15(20)19-13-8-4-3-7-12(13)18)17(22-16(11)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)
InChIKeyJDMBVKFAUVXFNY-UHFFFAOYSA-N
MW411.24 g/mol
LogP3.81
Rot. Bonds2

About N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20861450) has the molecular formula C17H18INO3 and a molecular weight of 411.24 g/mol. Its IUPAC name is N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID20861450
Molecular FormulaC17H18INO3
Molecular Weight411.24 g/mol
Exact Mass411.03
IUPAC NameN-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2I)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H18INO3/c1-11-14(15(20)19-13-8-4-3-7-12(13)18)17(22-16(11)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)
InChIKeyJDMBVKFAUVXFNY-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.81
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

methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
CID 20861398
N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276222
N-(3,5-dichlorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861394
N-(3-acetylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861421
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861443
methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
CID 20861452
3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910721
3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910725
N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861378
N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861431
3-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861441
3,8-dimethyl-2-oxo-N-propan-2-yl-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 5309002

Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (CID 20861450) is N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)Nc2ccccc2I)C2(CCCCC2)OC1=O.
What is the InChIKey of N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is JDMBVKFAUVXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO3/c1-11-14(15(20)19-13-8-4-3-7-12(13)18)17(22-16(11)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20).
What are the key properties of N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 411.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20861450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).