3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide

C9H12BrNO — CID 130673539

IUPAC3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide
SMILESCC(NC(=O)C#CBr)C1CCC1
InChIInChI=1S/C9H12BrNO/c1-7(8-3-2-4-8)11-9(12)5-6-10/h7-8H,2-4H2,1H3,(H,11,12)
InChIKeyMGUZFBHLDMUGBP-UHFFFAOYSA-N
MW230.10 g/mol
LogP1.65
Rot. Bonds2

About 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide

3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide (PubChem CID 130673539) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide
PubChem CID130673539
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide
SMILESCC(NC(=O)C#CBr)C1CCC1
InChIInChI=1S/C9H12BrNO/c1-7(8-3-2-4-8)11-9(12)5-6-10/h7-8H,2-4H2,1H3,(H,11,12)
InChIKeyMGUZFBHLDMUGBP-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide (CID 130673539) is 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide is CC(NC(=O)C#CBr)C1CCC1.
What is the InChIKey of 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide?
The InChIKey is MGUZFBHLDMUGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-7(8-3-2-4-8)11-9(12)5-6-10/h7-8H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide?
3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide has a molecular weight of 230.10 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyclobutylethyl)prop-2-ynamide is sourced from PubChem (CID 130673539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).