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

C13H9Cl3N2O3 — CID 114605295

IUPACmethyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1-c1cccnc1
InChIInChI=1S/C13H9Cl3N2O3/c1-21-12(20)10-5-8(11(19)13(14,15)16)7-18(10)9-3-2-4-17-6-9/h2-7H,1H3
InChIKeyUNETVSPZADBDLZ-UHFFFAOYSA-N
MW347.59 g/mol
LogP3.21
Rot. Bonds3

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

methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114605295) has the molecular formula C13H9Cl3N2O3 and a molecular weight of 347.59 g/mol. Its IUPAC name is methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114605295
Molecular FormulaC13H9Cl3N2O3
Molecular Weight347.59 g/mol
Exact Mass345.97
IUPAC Namemethyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1-c1cccnc1
InChIInChI=1S/C13H9Cl3N2O3/c1-21-12(20)10-5-8(11(19)13(14,15)16)7-18(10)9-3-2-4-17-6-9/h2-7H,1H3
InChIKeyUNETVSPZADBDLZ-UHFFFAOYSA-N
XLogP3.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604233
methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603030
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605107
methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603696
CID 22254315
CID 22254315
methyl 2-pyridin-3-ylthieno[3,2-c]pyrazole-5-carboxylate
CID 171491004
tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate
CID 15069639
methyl 2-(1-pyridin-3-yltriazol-4-yl)acetate
CID 166390284
methyl 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxylate
CID 135303887
methyl 5-methylpyrido[4,3-b]indole-7-carboxylate
CID 116986202
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998

Frequently Asked Questions

What is the IUPAC name of methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114605295) is methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1-c1cccnc1.
What is the InChIKey of methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is UNETVSPZADBDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O3/c1-21-12(20)10-5-8(11(19)13(14,15)16)7-18(10)9-3-2-4-17-6-9/h2-7H,1H3.
What are the key properties of methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 347.59 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114605295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).