N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide

C14H9BrINO3 — CID 103988951

IUPACN-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(I)ccc1Br
InChIInChI=1S/C14H9BrINO3/c15-11-3-1-8(16)5-10(11)14(18)17-9-2-4-12-13(6-9)20-7-19-12/h1-6H,7H2,(H,17,18)
InChIKeyCSYHRLMHERSKOV-UHFFFAOYSA-N
MW446.04 g/mol
LogP4.03
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide

N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide (PubChem CID 103988951) has the molecular formula C14H9BrINO3 and a molecular weight of 446.04 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
PubChem CID103988951
Molecular FormulaC14H9BrINO3
Molecular Weight446.04 g/mol
Exact Mass444.88
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(I)ccc1Br
InChIInChI=1S/C14H9BrINO3/c15-11-3-1-8(16)5-10(11)14(18)17-9-2-4-12-13(6-9)20-7-19-12/h1-6H,7H2,(H,17,18)
InChIKeyCSYHRLMHERSKOV-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.03
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-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841
4-amino-N-(1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 81235040
N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
CID 78987803
2-bromo-5-iodo-N-(2-methyl-4-pyridinyl)benzamide
CID 103993823
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516432
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-(1,3-benzodioxol-5-yl)-2-hydroxy-5-methylbenzamide
CID 16573543
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
2-bromo-N-(4-iodophenyl)-5-methylbenzamide
CID 81109566

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide (CID 103988951) is N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide is O=C(Nc1ccc2c(c1)OCO2)c1cc(I)ccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide?
The InChIKey is CSYHRLMHERSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINO3/c15-11-3-1-8(16)5-10(11)14(18)17-9-2-4-12-13(6-9)20-7-19-12/h1-6H,7H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide?
N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide has a molecular weight of 446.04 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide is sourced from PubChem (CID 103988951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).