methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C12H14Cl3NO3 — CID 114603030

IUPACmethyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCCC(C)n1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C12H14Cl3NO3/c1-4-7(2)16-6-8(10(17)12(13,14)15)5-9(16)11(18)19-3/h5-7H,4H2,1-3H3
InChIKeyJSQOSMKYMOPFGG-UHFFFAOYSA-N
MW326.61 g/mol
LogP3.80
Rot. Bonds4

About methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114603030) has the molecular formula C12H14Cl3NO3 and a molecular weight of 326.61 g/mol. Its IUPAC name is methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114603030
Molecular FormulaC12H14Cl3NO3
Molecular Weight326.61 g/mol
Exact Mass325.00
IUPAC Namemethyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCCC(C)n1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C12H14Cl3NO3/c1-4-7(2)16-6-8(10(17)12(13,14)15)5-9(16)11(18)19-3/h5-7H,4H2,1-3H3
InChIKeyJSQOSMKYMOPFGG-UHFFFAOYSA-N
XLogP3.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114603030) is methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is CCC(C)n1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is JSQOSMKYMOPFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3/c1-4-7(2)16-6-8(10(17)12(13,14)15)5-9(16)11(18)19-3/h5-7H,4H2,1-3H3.
What are the key properties of methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 326.61 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114603030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).