2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid

C15H10Cl3NO4 — CID 2763612

IUPAC2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid
SMILESCn1cc(C(=O)c2ccccc2C(=O)O)cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23)
InChIKeyRWIRDVCDERGSSD-UHFFFAOYSA-N
MW374.61 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid

2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid (PubChem CID 2763612) has the molecular formula C15H10Cl3NO4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid
PubChem CID2763612
Molecular FormulaC15H10Cl3NO4
Molecular Weight374.61 g/mol
Exact Mass372.97
IUPAC Name2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid
SMILESCn1cc(C(=O)c2ccccc2C(=O)O)cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23)
InChIKeyRWIRDVCDERGSSD-UHFFFAOYSA-N
XLogP3.51
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid?
The IUPAC name of 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid (CID 2763612) is 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid?
The canonical SMILES for 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid is Cn1cc(C(=O)c2ccccc2C(=O)O)cc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid?
The InChIKey is RWIRDVCDERGSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23).
What are the key properties of 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid?
2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid has a molecular weight of 374.61 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonyl]benzoic acid is sourced from PubChem (CID 2763612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).