4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid

C12H9Cl2N3O3 — CID 82881402

IUPAC4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cnc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H9Cl2N3O3/c1-5-9(12(19)20)8(4-15-5)17-11(18)6-2-7(13)10(14)16-3-6/h2-4,15H,1H3,(H,17,18)(H,19,20)
InChIKeyWQHQLAQKPNEJQT-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.98
Rot. Bonds3

About 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid

4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82881402) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82881402
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cnc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H9Cl2N3O3/c1-5-9(12(19)20)8(4-15-5)17-11(18)6-2-7(13)10(14)16-3-6/h2-4,15H,1H3,(H,17,18)(H,19,20)
InChIKeyWQHQLAQKPNEJQT-UHFFFAOYSA-N
XLogP2.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82881402) is 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2cnc(Cl)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is WQHQLAQKPNEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-5-9(12(19)20)8(4-15-5)17-11(18)6-2-7(13)10(14)16-3-6/h2-4,15H,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).