N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide

C18H13BrCl2N2O3 — CID 22113338

IUPACN-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C18H13BrCl2N2O3/c1-22(14-7-6-13(20)12(8-19)16(14)21)15(24)9-23-17(25)10-4-2-3-5-11(10)18(23)26/h2-7H,8-9H2,1H3
InChIKeyRANKJCROTQIJTK-UHFFFAOYSA-N
MW456.12 g/mol
LogP4.15
Rot. Bonds4

About N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide

N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide (PubChem CID 22113338) has the molecular formula C18H13BrCl2N2O3 and a molecular weight of 456.12 g/mol. Its IUPAC name is N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
PubChem CID22113338
Molecular FormulaC18H13BrCl2N2O3
Molecular Weight456.12 g/mol
Exact Mass453.95
IUPAC NameN-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C18H13BrCl2N2O3/c1-22(14-7-6-13(20)12(8-19)16(14)21)15(24)9-23-17(25)10-4-2-3-5-11(10)18(23)26/h2-7H,8-9H2,1H3
InChIKeyRANKJCROTQIJTK-UHFFFAOYSA-N
XLogP4.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.12
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide (CID 22113338) is N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(CBr)c1Cl.
What is the InChIKey of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide?
The InChIKey is RANKJCROTQIJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O3/c1-22(14-7-6-13(20)12(8-19)16(14)21)15(24)9-23-17(25)10-4-2-3-5-11(10)18(23)26/h2-7H,8-9H2,1H3.
What are the key properties of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide?
N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide has a molecular weight of 456.12 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-2,4-dichlorophenyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 22113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).