2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine

C13H11BN2O2 — CID 163613299

IUPAC2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccccn2)cc1B1CC1
InChIInChI=1S/C13H11BN2O2/c17-16(18)13-5-4-10(9-11(13)14-6-7-14)12-3-1-2-8-15-12/h1-5,8-9H,6-7H2
InChIKeyHHUOQQYQVHDERU-UHFFFAOYSA-N
MW238.06 g/mol
LogP2.37
Rot. Bonds3

About 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine

2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine (PubChem CID 163613299) has the molecular formula C13H11BN2O2 and a molecular weight of 238.06 g/mol. Its IUPAC name is 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine.

Molecular Properties

Compound Name2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine
PubChem CID163613299
Molecular FormulaC13H11BN2O2
Molecular Weight238.06 g/mol
Exact Mass238.09
IUPAC Name2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccccn2)cc1B1CC1
InChIInChI=1S/C13H11BN2O2/c17-16(18)13-5-4-10(9-11(13)14-6-7-14)12-3-1-2-8-15-12/h1-5,8-9H,6-7H2
InChIKeyHHUOQQYQVHDERU-UHFFFAOYSA-N
XLogP2.37
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.06
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine?
The IUPAC name of 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine (CID 163613299) is 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine.
What is the SMILES notation for 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine?
The canonical SMILES for 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine is O=[N+]([O-])c1ccc(-c2ccccn2)cc1B1CC1.
What is the InChIKey of 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine?
The InChIKey is HHUOQQYQVHDERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BN2O2/c17-16(18)13-5-4-10(9-11(13)14-6-7-14)12-3-1-2-8-15-12/h1-5,8-9H,6-7H2.
What are the key properties of 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine?
2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine has a molecular weight of 238.06 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(boriran-1-yl)-4-nitrophenyl]pyridine is sourced from PubChem (CID 163613299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).