[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H14BrN3O5 — CID 9385643

IUPAC[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)NNC(=O)c2ccccc2Br)c1
InChIInChI=1S/C16H14BrN3O5/c1-9(21)10-6-13(18-7-10)16(24)25-8-14(22)19-20-15(23)11-4-2-3-5-12(11)17/h2-7,18H,8H2,1H3,(H,19,22)(H,20,23)
InChIKeyMTXWHFPATFLBGU-UHFFFAOYSA-N
MW408.21 g/mol
LogP1.60
Rot. Bonds5

About [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385643) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385643
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)NNC(=O)c2ccccc2Br)c1
InChIInChI=1S/C16H14BrN3O5/c1-9(21)10-6-13(18-7-10)16(24)25-8-14(22)19-20-15(23)11-4-2-3-5-12(11)17/h2-7,18H,8H2,1H3,(H,19,22)(H,20,23)
InChIKeyMTXWHFPATFLBGU-UHFFFAOYSA-N
XLogP1.60
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7478277
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7670728
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648433
[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870754
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-ethylbenzoate
CID 7775563
[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385606
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385425
[2-(2-ethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385469
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385563

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385643) is [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)NNC(=O)c2ccccc2Br)c1.
What is the InChIKey of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is MTXWHFPATFLBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-9(21)10-6-13(18-7-10)16(24)25-8-14(22)19-20-15(23)11-4-2-3-5-12(11)17/h2-7,18H,8H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 408.21 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).