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

C12H12Cl3NO5 — CID 114604233

IUPACmethyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)CCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C12H12Cl3NO5/c1-20-9(17)3-4-16-6-7(10(18)12(13,14)15)5-8(16)11(19)21-2/h5-6H,3-4H2,1-2H3
InChIKeyNHRGOWXHORPNCZ-UHFFFAOYSA-N
MW356.59 g/mol
LogP2.39
Rot. Bonds5

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

methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114604233) has the molecular formula C12H12Cl3NO5 and a molecular weight of 356.59 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114604233
Molecular FormulaC12H12Cl3NO5
Molecular Weight356.59 g/mol
Exact Mass354.98
IUPAC Namemethyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)CCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C12H12Cl3NO5/c1-20-9(17)3-4-16-6-7(10(18)12(13,14)15)5-8(16)11(19)21-2/h5-6H,3-4H2,1-2H3
InChIKeyNHRGOWXHORPNCZ-UHFFFAOYSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114604233) is methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COC(=O)CCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is NHRGOWXHORPNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO5/c1-20-9(17)3-4-16-6-7(10(18)12(13,14)15)5-8(16)11(19)21-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 356.59 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114604233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).