6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide

C14H10ClIN2O3 — CID 107624179

IUPAC6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1ccc(Cl)cc1I)OCO2
InChIInChI=1S/C14H10ClIN2O3/c15-7-1-2-11(9(16)3-7)18-14(19)8-4-12-13(5-10(8)17)21-6-20-12/h1-5H,6,17H2,(H,18,19)
InChIKeyADFDLXYMVGGNFX-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.51
Rot. Bonds2

About 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 107624179) has the molecular formula C14H10ClIN2O3 and a molecular weight of 416.60 g/mol. Its IUPAC name is 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID107624179
Molecular FormulaC14H10ClIN2O3
Molecular Weight416.60 g/mol
Exact Mass415.94
IUPAC Name6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1ccc(Cl)cc1I)OCO2
InChIInChI=1S/C14H10ClIN2O3/c15-7-1-2-11(9(16)3-7)18-14(19)8-4-12-13(5-10(8)17)21-6-20-12/h1-5H,6,17H2,(H,18,19)
InChIKeyADFDLXYMVGGNFX-UHFFFAOYSA-N
XLogP3.51
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-chloro-2-iodophenyl)-5-fluorobenzamide
CID 107624102
6-amino-N-(2,3-difluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 103542895
5-chloro-N-(4-chloro-2-iodophenyl)-2-iodobenzamide
CID 114030741
4-amino-2-chloro-N-(4-chloro-2-iodophenyl)benzamide
CID 107624122
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
3-amino-N-(4-chloro-2-iodophenyl)-2-methylbenzamide
CID 107624186
2,3-dichloro-N-(4-chloro-2-iodophenyl)benzamide
CID 103766641
5-amino-2-bromo-N-(4-chloro-2-iodophenyl)benzamide
CID 107624145
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(4-chloro-2-iodophenyl)-2,3,4-trifluorobenzamide
CID 103766916
2-bromo-N-(4-chloro-2-iodophenyl)furan-3-carboxamide
CID 106899056
N-(4-chloro-2-iodophenyl)-2-ethylbenzamide
CID 113268300

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide (CID 107624179) is 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)Nc1ccc(Cl)cc1I)OCO2.
What is the InChIKey of 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ADFDLXYMVGGNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN2O3/c15-7-1-2-11(9(16)3-7)18-14(19)8-4-12-13(5-10(8)17)21-6-20-12/h1-5H,6,17H2,(H,18,19).
What are the key properties of 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.60 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 107624179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).