4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one

C9H11BrN2O2 — CID 130708613

IUPAC4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C#CBr
InChIInChI=1S/C9H11BrN2O2/c1-9(2)8(14)11-5-6-12(9)7(13)3-4-10/h5-6H2,1-2H3,(H,11,14)
InChIKeyCYGXGYPMYSWTCO-UHFFFAOYSA-N
MW259.10 g/mol
LogP0.08
Rot. Bonds

About 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one

4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 130708613) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one
PubChem CID130708613
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C#CBr
InChIInChI=1S/C9H11BrN2O2/c1-9(2)8(14)11-5-6-12(9)7(13)3-4-10/h5-6H2,1-2H3,(H,11,14)
InChIKeyCYGXGYPMYSWTCO-UHFFFAOYSA-N
XLogP0.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one (CID 130708613) is 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)C#CBr.
What is the InChIKey of 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is CYGXGYPMYSWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-9(2)8(14)11-5-6-12(9)7(13)3-4-10/h5-6H2,1-2H3,(H,11,14).
What are the key properties of 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one?
4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 259.10 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130708613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).