1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione

C12H19BrN2O2 — CID 65008087

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC2(CBr)CCC2)C(=O)C1=O
InChIInChI=1S/C12H19BrN2O2/c1-2-14-6-7-15(11(17)10(14)16)9-12(8-13)4-3-5-12/h2-9H2,1H3
InChIKeyCDYIVDKBHIKHKL-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.24
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione

1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 65008087) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione
PubChem CID65008087
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC2(CBr)CCC2)C(=O)C1=O
InChIInChI=1S/C12H19BrN2O2/c1-2-14-6-7-15(11(17)10(14)16)9-12(8-13)4-3-5-12/h2-9H2,1H3
InChIKeyCDYIVDKBHIKHKL-UHFFFAOYSA-N
XLogP1.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione (CID 65008087) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(CC2(CBr)CCC2)C(=O)C1=O.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is CDYIVDKBHIKHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-2-14-6-7-15(11(17)10(14)16)9-12(8-13)4-3-5-12/h2-9H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione?
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 303.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 65008087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).