2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine

C31H32BClN12O7 — CID 161335052

About 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine

2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine (PubChem CID 161335052) has the molecular formula C31H32BClN12O7 and a molecular weight of 730.94 g/mol. Its IUPAC name is 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine.

Molecular Properties

• Compound Name: 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
• PubChem CID: 161335052
• Molecular Formula: C31H32BClN12O7
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.23
• IUPAC Name: 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
• SMILES: CO.Nc1ccnc(-c2ccncc2)c1N.Nc1ccnc(-c2ccncc2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1ccncc1
• InChI: InChI=1S/C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.CH4O/c11-8-3-6-13-9(10(8)14(15)16)7-1-4-12-5-2-7;11-8-3-6-14-10(9(8)12)7-1-4-13-5-2-7;8-6(9)5-1-3-7-4-2-5;6-5-4(9(10)11)3(7)1-2-8-5;1-2/h1-6H,(H2,11,13);1-6H,12H2,(H2,11,14);1-4,8-9H;1-2H,(H2,7,8);2H,1H3
• InChIKey: VLXOYFKCUMRSRV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 328.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine?

The IUPAC name of 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine (CID 161335052) is 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine.

What is the SMILES notation for 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine?

The canonical SMILES for 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine is CO.Nc1ccnc(-c2ccncc2)c1N.Nc1ccnc(-c2ccncc2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1ccncc1.

What is the InChIKey of 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine?

The InChIKey is VLXOYFKCUMRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.CH4O/c11-8-3-6-13-9(10(8)14(15)16)7-1-4-12-5-2-7;11-8-3-6-14-10(9(8)12)7-1-4-13-5-2-7;8-6(9)5-1-3-7-4-2-5;6-5-4(9(10)11)3(7)1-2-8-5;1-2/h1-6H,(H2,11,13);1-6H,12H2,(H2,11,14);1-4,8-9H;1-2H,(H2,7,8);2H,1H3.

What are the key properties of 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine?

2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine has a molecular weight of 730.94 g/mol, XLogP of 2.54, 5 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine is sourced from PubChem (CID 161335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).