4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione

C12H14BrN3O3 — CID 66062932

IUPAC4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCCn1cc(Br)cc1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C12H14BrN3O3/c1-3-15-5-8(13)4-9(15)12(19)16-6-10(17)14-11(18)7(16)2/h4-5,7H,3,6H2,1-2H3,(H,14,17,18)
InChIKeyNUFGQVXSASWONC-UHFFFAOYSA-N
MW328.17 g/mol
LogP0.76
Rot. Bonds2

About 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione

4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione (PubChem CID 66062932) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
PubChem CID66062932
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCCn1cc(Br)cc1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C12H14BrN3O3/c1-3-15-5-8(13)4-9(15)12(19)16-6-10(17)14-11(18)7(16)2/h4-5,7H,3,6H2,1-2H3,(H,14,17,18)
InChIKeyNUFGQVXSASWONC-UHFFFAOYSA-N
XLogP0.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66063038
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
4-(4-amino-1-methylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66062263
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
CID 66061926
4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66063304
(4-bromo-1-ethylpyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832479
4-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66062108
(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210250
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-(4-ethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66062314
3-methyl-4-(1-methylpyrrole-2-carbonyl)piperazine-2,6-dione
CID 66061734

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione (CID 66062932) is 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione is CCn1cc(Br)cc1C(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
The InChIKey is NUFGQVXSASWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-3-15-5-8(13)4-9(15)12(19)16-6-10(17)14-11(18)7(16)2/h4-5,7H,3,6H2,1-2H3,(H,14,17,18).
What are the key properties of 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione has a molecular weight of 328.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66062932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).