3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide

C12H16BrNO — CID 130698797

IUPAC3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide
SMILESCC(C)(CNC(=O)C#CBr)C1=CCCC1
InChIInChI=1S/C12H16BrNO/c1-12(2,10-5-3-4-6-10)9-14-11(15)7-8-13/h5H,3-4,6,9H2,1-2H3,(H,14,15)
InChIKeyZWSLESLZXSDJBD-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.59
Rot. Bonds3

About 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide

3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide (PubChem CID 130698797) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide
PubChem CID130698797
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide
SMILESCC(C)(CNC(=O)C#CBr)C1=CCCC1
InChIInChI=1S/C12H16BrNO/c1-12(2,10-5-3-4-6-10)9-14-11(15)7-8-13/h5H,3-4,6,9H2,1-2H3,(H,14,15)
InChIKeyZWSLESLZXSDJBD-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide (CID 130698797) is 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide is CC(C)(CNC(=O)C#CBr)C1=CCCC1.
What is the InChIKey of 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide?
The InChIKey is ZWSLESLZXSDJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-12(2,10-5-3-4-6-10)9-14-11(15)7-8-13/h5H,3-4,6,9H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide?
3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide has a molecular weight of 270.17 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(cyclopenten-1-yl)-2-methylpropyl]prop-2-ynamide is sourced from PubChem (CID 130698797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).