N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide

C12H11BrN2O3 — CID 139526446

IUPACN-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
SMILESCC1C(=O)NC(=O)C1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-6-9(12(18)15-10(6)16)11(17)14-8-4-2-3-7(13)5-8/h2-6,9H,1H3,(H,14,17)(H,15,16,18)
InChIKeyXDBQWACASQHMBM-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.30
Rot. Bonds2

About N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide

N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide (PubChem CID 139526446) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
PubChem CID139526446
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC NameN-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
SMILESCC1C(=O)NC(=O)C1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-6-9(12(18)15-10(6)16)11(17)14-8-4-2-3-7(13)5-8/h2-6,9H,1H3,(H,14,17)(H,15,16,18)
InChIKeyXDBQWACASQHMBM-UHFFFAOYSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
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N-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxamide
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N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide
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(2S)-N-(3-bromophenyl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 175623631
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
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CID 18073202
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
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CID 168753842

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide (CID 139526446) is N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide is CC1C(=O)NC(=O)C1C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is XDBQWACASQHMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-6-9(12(18)15-10(6)16)11(17)14-8-4-2-3-7(13)5-8/h2-6,9H,1H3,(H,14,17)(H,15,16,18).
What are the key properties of N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide?
N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 311.14 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 139526446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).