3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile

C6H3BN4 — CID 91145481

IUPAC3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile
SMILES[H]/N=C(C(=B\[2H])\C#N)/C(C#N)C#N
InChIInChI=1S/C6H3BN4/c7-5(3-10)6(11)4(1-8)2-9/h4,7,11H/b11-6-/i7D
InChIKeyZOXQFUPEFUHOFE-IBDKQFRJSA-N
MW142.94 g/mol
LogP-0.73
Rot. Bonds2

About 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile

3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile (PubChem CID 91145481) has the molecular formula C6H3BN4 and a molecular weight of 142.94 g/mol. Its IUPAC name is 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile
PubChem CID91145481
Molecular FormulaC6H3BN4
Molecular Weight142.94 g/mol
Exact Mass143.05
IUPAC Name3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile
SMILES[H]/N=C(C(=B\[2H])\C#N)/C(C#N)C#N
InChIInChI=1S/C6H3BN4/c7-5(3-10)6(11)4(1-8)2-9/h4,7,11H/b11-6-/i7D
InChIKeyZOXQFUPEFUHOFE-IBDKQFRJSA-N
XLogP-0.73
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.94
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile?
The IUPAC name of 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile (CID 91145481) is 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile.
What is the SMILES notation for 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile?
The canonical SMILES for 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile is [H]/N=C(C(=B\[2H])\C#N)/C(C#N)C#N.
What is the InChIKey of 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile?
The InChIKey is ZOXQFUPEFUHOFE-IBDKQFRJSA-N. The full InChI is InChI=1S/C6H3BN4/c7-5(3-10)6(11)4(1-8)2-9/h4,7,11H/b11-6-/i7D.
What are the key properties of 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile?
3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile has a molecular weight of 142.94 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile is sourced from PubChem (CID 91145481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).