1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione

C13H14BrN3O2 — CID 55155667

IUPAC1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCNc2ccccc2Br)c(=O)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-16-8-9-17(13(19)12(16)18)7-6-15-11-5-3-2-4-10(11)14/h2-5,8-9,15H,6-7H2,1H3
InChIKeyGXTFMRNZYUYDHU-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.42
Rot. Bonds4

About 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione

1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione (PubChem CID 55155667) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione
PubChem CID55155667
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCNc2ccccc2Br)c(=O)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-16-8-9-17(13(19)12(16)18)7-6-15-11-5-3-2-4-10(11)14/h2-5,8-9,15H,6-7H2,1H3
InChIKeyGXTFMRNZYUYDHU-UHFFFAOYSA-N
XLogP1.42
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Nbd-557
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N-{2-[(3-bromophenyl)-phenylamino]ethyl}acetamide
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2-amino-N-(4-bromophenyl)acetamide
CID 871334
Bromamid
CID 68839
Acetamide, 2-anilino-N,N-dimethyl-
CID 203398
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CID 136416
N-(4-Bromophenyl)-2-(1-piperidinyl)acetamide
CID 326998
N-(2-bromophenyl)-2-[cyclohexyl(ethyl)amino]acetamide
CID 2404945
N-(4-bromophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
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CID 2530900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione (CID 55155667) is 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CCNc2ccccc2Br)c(=O)c1=O.
What is the InChIKey of 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is GXTFMRNZYUYDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-16-8-9-17(13(19)12(16)18)7-6-15-11-5-3-2-4-10(11)14/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione?
1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 324.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 55155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).