2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H32BClN4O6 — CID 159997583

About 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159997583) has the molecular formula C34H32BClN4O6 and a molecular weight of 638.92 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159997583
• Molecular Formula: C34H32BClN4O6
• Molecular Weight: 638.92 g/mol
• Exact Mass: 638.21
• IUPAC Name: 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)CC=C3)OC1(C)C.O=[N+]([O-])c1cccnc1-c1ccc2c(c1)CC=C2.O=[N+]([O-])c1cccnc1Cl
• InChI: InChI=1S/C15H19BO2.C14H10N2O2.C5H3ClN2O2/c1-14(2)15(3,4)18-16(17-14)13-9-8-11-6-5-7-12(11)10-13;17-16(18)13-5-2-8-15-14(13)12-7-6-10-3-1-4-11(10)9-12;6-5-4(8(9)10)2-1-3-7-5/h5-6,8-10H,7H2,1-4H3;1-3,5-9H,4H2;1-3H
• InChIKey: OHSYAMSKOBCKCK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 130.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.92
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159997583) is 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)CC=C3)OC1(C)C.O=[N+]([O-])c1cccnc1-c1ccc2c(c1)CC=C2.O=[N+]([O-])c1cccnc1Cl.

What is the InChIKey of 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is OHSYAMSKOBCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO2.C14H10N2O2.C5H3ClN2O2/c1-14(2)15(3,4)18-16(17-14)13-9-8-11-6-5-7-12(11)10-13;17-16(18)13-5-2-8-15-14(13)12-7-6-10-3-1-4-11(10)9-12;6-5-4(8(9)10)2-1-3-7-5/h5-6,8-10H,7H2,1-4H3;1-3,5-9H,4H2;1-3H.

What are the key properties of 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 638.92 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159997583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).