4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C37H42BClN12O7 — CID 159315037

About 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159315037) has the molecular formula C37H42BClN12O7 and a molecular weight of 813.09 g/mol. Its IUPAC name is 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159315037
• Molecular Formula: C37H42BClN12O7
• Molecular Weight: 813.09 g/mol
• Exact Mass: 812.31
• IUPAC Name: 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2ccncc2)OC1(C)C.CO.Nc1nccc(-c2ccncc2)c1N.Nc1nccc(-c2ccncc2)c1[N+](=O)[O-].Nc1nccc(Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C11H16BNO2.C10H8N4O2.C10H10N4.C5H4ClN3O2.CH4O/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;11-10-9(14(15)16)8(3-6-13-10)7-1-4-12-5-2-7;11-9-8(3-6-14-10(9)12)7-1-4-13-5-2-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2/h5-8H,1-4H3;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-2H,(H2,7,8);2H,1H3
• InChIKey: LDAJTQLZXBKCIT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 306.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.09
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159315037) is 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccncc2)OC1(C)C.CO.Nc1nccc(-c2ccncc2)c1N.Nc1nccc(-c2ccncc2)c1[N+](=O)[O-].Nc1nccc(Cl)c1[N+](=O)[O-].

What is the InChIKey of 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is LDAJTQLZXBKCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2.C10H8N4O2.C10H10N4.C5H4ClN3O2.CH4O/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;11-10-9(14(15)16)8(3-6-13-10)7-1-4-12-5-2-7;11-9-8(3-6-14-10(9)12)7-1-4-13-5-2-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2/h5-8H,1-4H3;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-2H,(H2,7,8);2H,1H3.

What are the key properties of 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 813.09 g/mol, XLogP of 5.16, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159315037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).