methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C12H14Cl3NO4 — CID 114603696

IUPACmethyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOCCCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C12H14Cl3NO4/c1-19-5-3-4-16-7-8(10(17)12(13,14)15)6-9(16)11(18)20-2/h6-7H,3-5H2,1-2H3
InChIKeyNUBPLNNTDGNRNA-UHFFFAOYSA-N
MW342.61 g/mol
LogP2.86
Rot. Bonds6

About methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114603696) has the molecular formula C12H14Cl3NO4 and a molecular weight of 342.61 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114603696
Molecular FormulaC12H14Cl3NO4
Molecular Weight342.61 g/mol
Exact Mass341.00
IUPAC Namemethyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOCCCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C12H14Cl3NO4/c1-19-5-3-4-16-7-8(10(17)12(13,14)15)6-9(16)11(18)20-2/h6-7H,3-5H2,1-2H3
InChIKeyNUBPLNNTDGNRNA-UHFFFAOYSA-N
XLogP2.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114603696) is methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COCCCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is NUBPLNNTDGNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO4/c1-19-5-3-4-16-7-8(10(17)12(13,14)15)6-9(16)11(18)20-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 342.61 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114603696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).