dicyano-ethyl-methylboranuide

C5H8BN2- — CID 89389313

IUPACdicyano-ethyl-methylboranuide
SMILESCC[B-](C)(C#N)C#N
InChIInChI=1S/C5H8BN2/c1-3-6(2,4-7)5-8/h3H2,1-2H3/q-1
InChIKeyMAPRXVDKUMVFCD-UHFFFAOYSA-N
MW106.94 g/mol
LogP1.21
Rot. Bonds1

About dicyano-ethyl-methylboranuide

dicyano-ethyl-methylboranuide (PubChem CID 89389313) has the molecular formula C5H8BN2- and a molecular weight of 106.94 g/mol. Its IUPAC name is dicyano-ethyl-methylboranuide.

Molecular Properties

Compound Namedicyano-ethyl-methylboranuide
PubChem CID89389313
Molecular FormulaC5H8BN2-
Molecular Weight106.94 g/mol
Exact Mass107.08
IUPAC Namedicyano-ethyl-methylboranuide
SMILESCC[B-](C)(C#N)C#N
InChIInChI=1S/C5H8BN2/c1-3-6(2,4-7)5-8/h3H2,1-2H3/q-1
InChIKeyMAPRXVDKUMVFCD-UHFFFAOYSA-N
XLogP1.21
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.94
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dicyano-ethyl-methylboranuide?
The IUPAC name of dicyano-ethyl-methylboranuide (CID 89389313) is dicyano-ethyl-methylboranuide.
What is the SMILES notation for dicyano-ethyl-methylboranuide?
The canonical SMILES for dicyano-ethyl-methylboranuide is CC[B-](C)(C#N)C#N.
What is the InChIKey of dicyano-ethyl-methylboranuide?
The InChIKey is MAPRXVDKUMVFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN2/c1-3-6(2,4-7)5-8/h3H2,1-2H3/q-1.
What are the key properties of dicyano-ethyl-methylboranuide?
dicyano-ethyl-methylboranuide has a molecular weight of 106.94 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyano-ethyl-methylboranuide is sourced from PubChem (CID 89389313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).