2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate

C13H11BrCl2N2O4 — CID 20537574

IUPAC2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESO=C(NC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)OCCBr
InChIInChI=1S/C13H11BrCl2N2O4/c14-1-2-22-13(21)17-10-6-11(19)18(12(10)20)9-4-7(15)3-8(16)5-9/h3-5,10H,1-2,6H2,(H,17,21)
InChIKeyYVVNUIQTZZJIHD-UHFFFAOYSA-N
MW410.05 g/mol
LogP2.75
Rot. Bonds4

About 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate

2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 20537574) has the molecular formula C13H11BrCl2N2O4 and a molecular weight of 410.05 g/mol. Its IUPAC name is 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate
PubChem CID20537574
Molecular FormulaC13H11BrCl2N2O4
Molecular Weight410.05 g/mol
Exact Mass407.93
IUPAC Name2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESO=C(NC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)OCCBr
InChIInChI=1S/C13H11BrCl2N2O4/c14-1-2-22-13(21)17-10-6-11(19)18(12(10)20)9-4-7(15)3-8(16)5-9/h3-5,10H,1-2,6H2,(H,17,21)
InChIKeyYVVNUIQTZZJIHD-UHFFFAOYSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate
CID 20537583
N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 20537585
N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzohydrazide
CID 4972953
methyl 2-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710173
5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43860997
(3R)-1-(3-chlorophenyl)-3-(cyclohexylmethylamino)pyrrolidine-2,5-dione
CID 894163
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
N-(4-bromophenyl)-2-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2853313
N-(4-bromophenyl)-2-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1369630
1-(3,5-dichlorophenyl)-3-ethylsulfinylpyrrolidine-2,5-dione
CID 21453261
1-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 41281887
3-[(2,4-dichlorophenyl)methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2929401

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
The IUPAC name of 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate (CID 20537574) is 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
The canonical SMILES for 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)OCCBr.
What is the InChIKey of 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
The InChIKey is YVVNUIQTZZJIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O4/c14-1-2-22-13(21)17-10-6-11(19)18(12(10)20)9-4-7(15)3-8(16)5-9/h3-5,10H,1-2,6H2,(H,17,21).
What are the key properties of 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 410.05 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl N-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 20537574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).