N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide

C18H13BrCl2N2O3 — CID 112835557

IUPACN-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H13BrCl2N2O3/c1-8-3-10(19)4-9(2)16(8)22-15(24)7-23-17(25)11-5-13(20)14(21)6-12(11)18(23)26/h3-6H,7H2,1-2H3,(H,22,24)
InChIKeyPQTIRETXEIOXEK-UHFFFAOYSA-N
MW456.12 g/mol
LogP4.61
Rot. Bonds3

About N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide

N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 112835557) has the molecular formula C18H13BrCl2N2O3 and a molecular weight of 456.12 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID112835557
Molecular FormulaC18H13BrCl2N2O3
Molecular Weight456.12 g/mol
Exact Mass453.95
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H13BrCl2N2O3/c1-8-3-10(19)4-9(2)16(8)22-15(24)7-23-17(25)11-5-13(20)14(21)6-12(11)18(23)26/h3-6H,7H2,1-2H3,(H,22,24)
InChIKeyPQTIRETXEIOXEK-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.12
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide (CID 112835557) is N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide is Cc1cc(Br)cc(C)c1NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is PQTIRETXEIOXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O3/c1-8-3-10(19)4-9(2)16(8)22-15(24)7-23-17(25)11-5-13(20)14(21)6-12(11)18(23)26/h3-6H,7H2,1-2H3,(H,22,24).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide?
N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 456.12 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 112835557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).