2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde

C23H19Cl2F3N2O6 — CID 143262631

About 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde

2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde (PubChem CID 143262631) has the molecular formula C23H19Cl2F3N2O6 and a molecular weight of 547.31 g/mol. Its IUPAC name is 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde.

Molecular Properties

• Compound Name: 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde
• PubChem CID: 143262631
• Molecular Formula: C23H19Cl2F3N2O6
• Molecular Weight: 547.31 g/mol
• Exact Mass: 546.06
• IUPAC Name: 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde
• SMILES: C=O.COc1ccc(C(=O)O)c(C(=O)c2ncc(Cl)cc2NO)c1.Cc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C14H11ClN2O5.C8H6ClF3.CH2O/c1-22-8-2-3-9(14(19)20)10(5-8)13(18)12-11(17-21)4-7(15)6-16-12;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2/h2-6,17,21H,1H3,(H,19,20);2-4H,1H3;1H2
• InChIKey: IKCMMIFNEDBKSU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.31
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde?

The IUPAC name of 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde (CID 143262631) is 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde.

What is the SMILES notation for 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde?

The canonical SMILES for 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde is C=O.COc1ccc(C(=O)O)c(C(=O)c2ncc(Cl)cc2NO)c1.Cc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde?

The InChIKey is IKCMMIFNEDBKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5.C8H6ClF3.CH2O/c1-22-8-2-3-9(14(19)20)10(5-8)13(18)12-11(17-21)4-7(15)6-16-12;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2/h2-6,17,21H,1H3,(H,19,20);2-4H,1H3;1H2.

What are the key properties of 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde?

2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde has a molecular weight of 547.31 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde is sourced from PubChem (CID 143262631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).