2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine

C15H21BN6O2 — CID 168603475

About 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168603475) has the molecular formula C15H21BN6O2 and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

• Compound Name: 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine
• PubChem CID: 168603475
• Molecular Formula: C15H21BN6O2
• Molecular Weight: 328.19 g/mol
• Exact Mass: 328.18
• IUPAC Name: 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine
• SMILES: CC1(C)OB(c2cc(C#N)cc(/N=C(\N)N=C(N)N)c2)OC1(C)C
• InChI: InChI=1S/C15H21BN6O2/c1-14(2)15(3,4)24-16(23-14)10-5-9(8-17)6-11(7-10)21-13(20)22-12(18)19/h5-7H,1-4H3,(H6,18,19,20,21,22)
• InChIKey: KRTUFMIKWKEKJE-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 145.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.19
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine?

The IUPAC name of 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168603475) is 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine.

What is the SMILES notation for 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine?

The canonical SMILES for 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine is CC1(C)OB(c2cc(C#N)cc(/N=C(\N)N=C(N)N)c2)OC1(C)C.

What is the InChIKey of 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine?

The InChIKey is KRTUFMIKWKEKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6O2/c1-14(2)15(3,4)24-16(23-14)10-5-9(8-17)6-11(7-10)21-13(20)22-12(18)19/h5-7H,1-4H3,(H6,18,19,20,21,22).

What are the key properties of 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine?

2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 328.19 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).