N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H11ClINO3 — CID 103766761

IUPACN-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1I)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11ClINO3/c16-10-2-3-12(11(17)8-10)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyLPKCHBGMEIRDHT-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.97
Rot. Bonds2

About N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 103766761) has the molecular formula C15H11ClINO3 and a molecular weight of 415.61 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID103766761
Molecular FormulaC15H11ClINO3
Molecular Weight415.61 g/mol
Exact Mass414.95
IUPAC NameN-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1I)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11ClINO3/c16-10-2-3-12(11(17)8-10)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyLPKCHBGMEIRDHT-UHFFFAOYSA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.97
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

N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708628
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 39714374
N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3835365
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977921
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
CID 107640588
4-bromo-N-(4-chloro-2-iodophenyl)-3-fluorobenzamide
CID 107626139

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 103766761) is N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(Cl)cc1I)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LPKCHBGMEIRDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO3/c16-10-2-3-12(11(17)8-10)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19).
What are the key properties of N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 415.61 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 103766761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).