[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C19H15ClN4O6 — CID 46687465

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46687465) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46687465
• Molecular Formula: C19H15ClN4O6
• Molecular Weight: 430.80 g/mol
• Exact Mass: 430.07
• IUPAC Name: [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1noc2nc(C3CC3)cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c12
• InChI: InChI=1S/C19H15ClN4O6/c1-9-17-12(7-15(10-2-3-10)22-18(17)30-23-9)19(26)29-8-16(25)21-14-5-4-11(24(27)28)6-13(14)20/h4-7,10H,2-3,8H2,1H3,(H,21,25)
• InChIKey: FKTFSCUVLOEXJG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 137.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.80
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46687465) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(C3CC3)cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c12.

What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is FKTFSCUVLOEXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c1-9-17-12(7-15(10-2-3-10)22-18(17)30-23-9)19(26)29-8-16(25)21-14-5-4-11(24(27)28)6-13(14)20/h4-7,10H,2-3,8H2,1H3,(H,21,25).

What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 430.80 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46687465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).