2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine

C₇H₉ClN₂O₃ — CID 155413421

About 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine

2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine (PubChem CID 155413421) has the molecular formula C₇H₉ClN₂O₃ and a molecular weight of 204.61 g/mol. Its IUPAC name is 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine.

Molecular Properties

• Compound Name: 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine
• PubChem CID: 155413421
• Molecular Formula: C₇H₉ClN₂O₃
• Molecular Weight: 204.61 g/mol
• Exact Mass: 204.03
• IUPAC Name: 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine
• SMILES: COC1=CC(C)(Cl)NC=C1[N+](=O)[O-]
• InChI: InChI=1S/C7H9ClN2O3/c1-7(8)3-6(13-2)5(4-9-7)10(11)12/h3-4,9H,1-2H3
• InChIKey: DDSAYXZPLSPVFA-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.61
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?

The IUPAC name of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine (CID 155413421) is 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine.

What is the SMILES notation for 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?

The canonical SMILES for 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine is COC1=CC(C)(Cl)NC=C1[N+](=O)[O-].

What is the InChIKey of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?

The InChIKey is DDSAYXZPLSPVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c1-7(8)3-6(13-2)5(4-9-7)10(11)12/h3-4,9H,1-2H3.

What are the key properties of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?

2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine has a molecular weight of 204.61 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine is sourced from PubChem (CID 155413421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155413421 — identifiers, structure, computed properties (public domain)

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