5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde

C15H21BN2O3 — CID 170806099

About 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde (PubChem CID 170806099) has the molecular formula C15H21BN2O3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
• PubChem CID: 170806099
• Molecular Formula: C15H21BN2O3
• Molecular Weight: 288.16 g/mol
• Exact Mass: 288.16
• IUPAC Name: 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
• SMILES: CC1(C)OB(C(=Cc2ccc(C=O)nc2)CN)OC1(C)C
• InChI: InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)12(8-17)7-11-5-6-13(10-19)18-9-11/h5-7,9-10H,8,17H2,1-4H3
• InChIKey: KPHCUYLCFKOORP-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.16
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

The IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde (CID 170806099) is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde.

What is the SMILES notation for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

The canonical SMILES for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde is CC1(C)OB(C(=Cc2ccc(C=O)nc2)CN)OC1(C)C.

What is the InChIKey of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

The InChIKey is KPHCUYLCFKOORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)12(8-17)7-11-5-6-13(10-19)18-9-11/h5-7,9-10H,8,17H2,1-4H3.

What are the key properties of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde has a molecular weight of 288.16 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 170806099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).