[ethyl(propyl)boranyl]formonitrile

C6H12BN — CID 145274036

IUPAC[ethyl(propyl)boranyl]formonitrile
SMILESCCCB(C#N)CC
InChIInChI=1S/C6H12BN/c1-3-5-7(4-2)6-8/h3-5H2,1-2H3
InChIKeyQEYHTCRLTBFECQ-UHFFFAOYSA-N
MW108.98 g/mol
LogP1.97
Rot. Bonds3

About [ethyl(propyl)boranyl]formonitrile

[ethyl(propyl)boranyl]formonitrile (PubChem CID 145274036) has the molecular formula C6H12BN and a molecular weight of 108.98 g/mol. Its IUPAC name is [ethyl(propyl)boranyl]formonitrile.

Molecular Properties

Compound Name[ethyl(propyl)boranyl]formonitrile
PubChem CID145274036
Molecular FormulaC6H12BN
Molecular Weight108.98 g/mol
Exact Mass109.11
IUPAC Name[ethyl(propyl)boranyl]formonitrile
SMILESCCCB(C#N)CC
InChIInChI=1S/C6H12BN/c1-3-5-7(4-2)6-8/h3-5H2,1-2H3
InChIKeyQEYHTCRLTBFECQ-UHFFFAOYSA-N
XLogP1.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.98
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [ethyl(propyl)boranyl]formonitrile?
The IUPAC name of [ethyl(propyl)boranyl]formonitrile (CID 145274036) is [ethyl(propyl)boranyl]formonitrile.
What is the SMILES notation for [ethyl(propyl)boranyl]formonitrile?
The canonical SMILES for [ethyl(propyl)boranyl]formonitrile is CCCB(C#N)CC.
What is the InChIKey of [ethyl(propyl)boranyl]formonitrile?
The InChIKey is QEYHTCRLTBFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN/c1-3-5-7(4-2)6-8/h3-5H2,1-2H3.
What are the key properties of [ethyl(propyl)boranyl]formonitrile?
[ethyl(propyl)boranyl]formonitrile has a molecular weight of 108.98 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(propyl)boranyl]formonitrile is sourced from PubChem (CID 145274036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).