2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide

C14H15BrN2O3 — CID 98127581

IUPAC2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cc1cccc(Br)c1)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C14H15BrN2O3/c1-2-17(11-8-12(18)16-14(11)20)13(19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8H2,1H3,(H,16,18,20)/t11-/m0/s1
InChIKeyOFXXAQCLDJTBSH-NSHDSACASA-N
MW339.19 g/mol
LogP1.26
Rot. Bonds4

About 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide

2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide (PubChem CID 98127581) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide
PubChem CID98127581
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cc1cccc(Br)c1)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C14H15BrN2O3/c1-2-17(11-8-12(18)16-14(11)20)13(19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8H2,1H3,(H,16,18,20)/t11-/m0/s1
InChIKeyOFXXAQCLDJTBSH-NSHDSACASA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dioxopyrrolidin-3-yl)-N-ethyl-3-(1H-indol-5-yl)propanamide
CID 84598863
2-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)acetamide
CID 115771726
2-(3-bromophenyl)-N-ethyl-N-phenylacetamide
CID 113098483
2-(3-bromophenyl)-N-methyl-N-phenylacetamide
CID 22341541
1-cyclopentyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylpyrrole-2-carboxamide
CID 97341239
N-cyclopentyl-N-ethyl-2-(3-fluorophenyl)acetamide
CID 86926971
(2S)-5-chloro-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95294228
2-(3-bromophenyl)acetate
CID 3608673
N-(2,5-dioxopyrrolidin-3-yl)-2-(1,1-dioxothian-3-yl)-N-ethylacetamide
CID 128514047
N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide
CID 18408659
3-bromo-N-cyclopropyl-N-ethylbenzamide
CID 43243353
2-(3-bromophenyl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567658

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide (CID 98127581) is 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide is CCN(C(=O)Cc1cccc(Br)c1)[C@H]1CC(=O)NC1=O.
What is the InChIKey of 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide?
The InChIKey is OFXXAQCLDJTBSH-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-17(11-8-12(18)16-14(11)20)13(19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8H2,1H3,(H,16,18,20)/t11-/m0/s1.
What are the key properties of 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide?
2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide has a molecular weight of 339.19 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide is sourced from PubChem (CID 98127581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).