triacetyl(cyano)boranuide

C7H9BNO3- — CID 164762333

IUPACtriacetyl(cyano)boranuide
SMILESCC(=O)[B-](C#N)(C(C)=O)C(C)=O
InChIInChI=1S/C7H9BNO3/c1-5(10)8(4-9,6(2)11)7(3)12/h1-3H3/q-1
InChIKeyVFQFHQLMOHGBHL-UHFFFAOYSA-N
MW165.96 g/mol
LogP-0.12
Rot. Bonds3

About triacetyl(cyano)boranuide

triacetyl(cyano)boranuide (PubChem CID 164762333) has the molecular formula C7H9BNO3- and a molecular weight of 165.96 g/mol. Its IUPAC name is triacetyl(cyano)boranuide.

Molecular Properties

Compound Nametriacetyl(cyano)boranuide
PubChem CID164762333
Molecular FormulaC7H9BNO3-
Molecular Weight165.96 g/mol
Exact Mass166.07
IUPAC Nametriacetyl(cyano)boranuide
SMILESCC(=O)[B-](C#N)(C(C)=O)C(C)=O
InChIInChI=1S/C7H9BNO3/c1-5(10)8(4-9,6(2)11)7(3)12/h1-3H3/q-1
InChIKeyVFQFHQLMOHGBHL-UHFFFAOYSA-N
XLogP-0.12
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.96
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triacetyl(cyano)boranuide?
The IUPAC name of triacetyl(cyano)boranuide (CID 164762333) is triacetyl(cyano)boranuide.
What is the SMILES notation for triacetyl(cyano)boranuide?
The canonical SMILES for triacetyl(cyano)boranuide is CC(=O)[B-](C#N)(C(C)=O)C(C)=O.
What is the InChIKey of triacetyl(cyano)boranuide?
The InChIKey is VFQFHQLMOHGBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BNO3/c1-5(10)8(4-9,6(2)11)7(3)12/h1-3H3/q-1.
What are the key properties of triacetyl(cyano)boranuide?
triacetyl(cyano)boranuide has a molecular weight of 165.96 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triacetyl(cyano)boranuide is sourced from PubChem (CID 164762333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).