2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid

C27H39N3O5 — CID 19844801

About 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid

2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid (PubChem CID 19844801) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid
• PubChem CID: 19844801
• Molecular Formula: C27H39N3O5
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.29
• IUPAC Name: 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid
• SMILES: CCCCCCCCCN1C(C)=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)NC(C)C)=C1C
• InChI: InChI=1S/C27H39N3O5/c1-6-7-8-9-10-11-14-17-29-19(4)23(26(31)28-18(2)3)25(24(20(29)5)27(32)33)21-15-12-13-16-22(21)30(34)35/h12-13,15-16,18,25H,6-11,14,17H2,1-5H3,(H,28,31)(H,32,33)
• InChIKey: PGZOQBLFTHZJOM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid?

The IUPAC name of 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid (CID 19844801) is 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid is CCCCCCCCCN1C(C)=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)NC(C)C)=C1C.

What is the InChIKey of 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid?

The InChIKey is PGZOQBLFTHZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-6-7-8-9-10-11-14-17-29-19(4)23(26(31)28-18(2)3)25(24(20(29)5)27(32)33)21-15-12-13-16-22(21)30(34)35/h12-13,15-16,18,25H,6-11,14,17H2,1-5H3,(H,28,31)(H,32,33).

What are the key properties of 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid?

2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 485.63 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-(2-nitrophenyl)-1-nonyl-5-(propan-2-ylcarbamoyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 19844801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).