4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid

C13H11ClN2O4 — CID 129116628

IUPAC4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(Cl)ncc2C)cn1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-7-5-15-11(14)4-9(7)8-3-10(12(17)20-2)16(6-8)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyOFHLUZHAVLQFFD-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.82
Rot. Bonds2

About 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid

4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid (PubChem CID 129116628) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
PubChem CID129116628
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(Cl)ncc2C)cn1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-7-5-15-11(14)4-9(7)8-3-10(12(17)20-2)16(6-8)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyOFHLUZHAVLQFFD-UHFFFAOYSA-N
XLogP2.82
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
The IUPAC name of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid (CID 129116628) is 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
The canonical SMILES for 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid is COC(=O)c1cc(-c2cc(Cl)ncc2C)cn1C(=O)O.
What is the InChIKey of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
The InChIKey is OFHLUZHAVLQFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-7-5-15-11(14)4-9(7)8-3-10(12(17)20-2)16(6-8)13(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid is sourced from PubChem (CID 129116628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).