methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate

C14H10Cl3NO3 — CID 2797942

IUPACmethyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H10Cl3NO3/c1-21-13(20)9-5-2-3-6-10(9)18-8-4-7-11(18)12(19)14(15,16)17/h2-8H,1H3
InChIKeyTYOBBEGQYNJYHO-UHFFFAOYSA-N
MW346.60 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate

methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate (PubChem CID 2797942) has the molecular formula C14H10Cl3NO3 and a molecular weight of 346.60 g/mol. Its IUPAC name is methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate
PubChem CID2797942
Molecular FormulaC14H10Cl3NO3
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Namemethyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H10Cl3NO3/c1-21-13(20)9-5-2-3-6-10(9)18-8-4-7-11(18)12(19)14(15,16)17/h2-8H,1H3
InChIKeyTYOBBEGQYNJYHO-UHFFFAOYSA-N
XLogP3.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.60
LogP ≤ 53.82
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 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate (CID 2797942) is methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1cccc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate?
The InChIKey is TYOBBEGQYNJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3/c1-21-13(20)9-5-2-3-6-10(9)18-8-4-7-11(18)12(19)14(15,16)17/h2-8H,1H3.
What are the key properties of methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate?
methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate has a molecular weight of 346.60 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 2797942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).