4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C12H10Cl2N2O3 — CID 114036961

IUPAC4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(Cl)nc1Cl
InChIInChI=1S/C12H10Cl2N2O3/c13-9-4-3-8(10(14)16-9)11(17)15-7-2-1-6(5-7)12(18)19/h1-4,6-7H,5H2,(H,15,17)(H,18,19)
InChIKeyXHZXJWJPVUICJF-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.15
Rot. Bonds3

About 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 114036961) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID114036961
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(Cl)nc1Cl
InChIInChI=1S/C12H10Cl2N2O3/c13-9-4-3-8(10(14)16-9)11(17)15-7-2-1-6(5-7)12(18)19/h1-4,6-7H,5H2,(H,15,17)(H,18,19)
InChIKeyXHZXJWJPVUICJF-UHFFFAOYSA-N
XLogP2.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 114036961) is 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1ccc(Cl)nc1Cl.
What is the InChIKey of 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is XHZXJWJPVUICJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c13-9-4-3-8(10(14)16-9)11(17)15-7-2-1-6(5-7)12(18)19/h1-4,6-7H,5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 301.13 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 114036961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).