N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide

C12H12BrN3O3 — CID 110703339

IUPACN-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CC2C(=O)NNC2=O)cc1Br
InChIInChI=1S/C12H12BrN3O3/c1-6-2-3-7(4-9(6)13)14-10(17)5-8-11(18)15-16-12(8)19/h2-4,8H,5H2,1H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyLCCVASJECALCQY-UHFFFAOYSA-N
MW326.15 g/mol
LogP0.86
Rot. Bonds3

About N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide

N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide (PubChem CID 110703339) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
PubChem CID110703339
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC NameN-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CC2C(=O)NNC2=O)cc1Br
InChIInChI=1S/C12H12BrN3O3/c1-6-2-3-7(4-9(6)13)14-10(17)5-8-11(18)15-16-12(8)19/h2-4,8H,5H2,1H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyLCCVASJECALCQY-UHFFFAOYSA-N
XLogP0.86
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703357
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915
N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703591
N-(3-bromo-4-methylphenyl)-2-morpholin-2-ylacetamide
CID 66427265
N-(3-bromo-4-methylphenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110859779
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-(3-bromo-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 108993617
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
N-(3-bromo-4-methylphenyl)-3-(cyclopentylamino)propanamide
CID 109013707
N-(3-bromo-4-methylphenyl)-2-(1H-pyrrol-3-yl)acetamide
CID 110769211
N-(3-bromo-4-methylphenyl)-2-(4-bromophenoxy)acetamide
CID 112977351

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide (CID 110703339) is N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide is Cc1ccc(NC(=O)CC2C(=O)NNC2=O)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide?
The InChIKey is LCCVASJECALCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-6-2-3-7(4-9(6)13)14-10(17)5-8-11(18)15-16-12(8)19/h2-4,8H,5H2,1H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide?
N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide has a molecular weight of 326.15 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide is sourced from PubChem (CID 110703339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).