3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide

C9H12BrNO — CID 126991096

IUPAC3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide
SMILESCC(C1CC1)N(C)C(=O)C#CBr
InChIInChI=1S/C9H12BrNO/c1-7(8-3-4-8)11(2)9(12)5-6-10/h7-8H,3-4H2,1-2H3
InChIKeyYMESXVVSSJRDMT-UHFFFAOYSA-N
MW230.10 g/mol
LogP1.60
Rot. Bonds2

About 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide

3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide (PubChem CID 126991096) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide
PubChem CID126991096
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide
SMILESCC(C1CC1)N(C)C(=O)C#CBr
InChIInChI=1S/C9H12BrNO/c1-7(8-3-4-8)11(2)9(12)5-6-10/h7-8H,3-4H2,1-2H3
InChIKeyYMESXVVSSJRDMT-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 51.60
H-Bond Donors ≤ 50
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-cyclopropylethyl)-N-methylprop-2-ynamide?
The IUPAC name of 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide (CID 126991096) is 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide?
The canonical SMILES for 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide is CC(C1CC1)N(C)C(=O)C#CBr.
What is the InChIKey of 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide?
The InChIKey is YMESXVVSSJRDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-7(8-3-4-8)11(2)9(12)5-6-10/h7-8H,3-4H2,1-2H3.
What are the key properties of 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide?
3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide has a molecular weight of 230.10 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyclopropylethyl)-N-methylprop-2-ynamide is sourced from PubChem (CID 126991096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).