2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid

C8H8Cl3NO3 — CID 57372424

IUPAC2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid
SMILESC#CC(C)(C)N(C(=O)O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3NO3/c1-4-7(2,3)12(6(14)15)5(13)8(9,10)11/h1H,2-3H3,(H,14,15)
InChIKeyPCYSLIPIPKJNPP-UHFFFAOYSA-N
MW272.51 g/mol
LogP2.28
Rot. Bonds1

About 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid

2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid (PubChem CID 57372424) has the molecular formula C8H8Cl3NO3 and a molecular weight of 272.51 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid
PubChem CID57372424
Molecular FormulaC8H8Cl3NO3
Molecular Weight272.51 g/mol
Exact Mass270.96
IUPAC Name2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid
SMILESC#CC(C)(C)N(C(=O)O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3NO3/c1-4-7(2,3)12(6(14)15)5(13)8(9,10)11/h1H,2-3H3,(H,14,15)
InChIKeyPCYSLIPIPKJNPP-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid?
The IUPAC name of 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid (CID 57372424) is 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid.
What is the SMILES notation for 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid?
The canonical SMILES for 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid is C#CC(C)(C)N(C(=O)O)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid?
The InChIKey is PCYSLIPIPKJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3NO3/c1-4-7(2,3)12(6(14)15)5(13)8(9,10)11/h1H,2-3H3,(H,14,15).
What are the key properties of 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid?
2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid has a molecular weight of 272.51 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl-(2,2,2-trichloroacetyl)carbamic acid is sourced from PubChem (CID 57372424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).