CID 91089029

C4H11BN3 — CID 91089029

IUPAC—
SMILESC=CC(N)NN[B]C
InChIInChI=1S/C4H11BN3/c1-3-4(6)7-8-5-2/h3-4,7-8H,1,6H2,2H3
InChIKeyWTQXEJJGWZHEEY-UHFFFAOYSA-N
MW111.96 g/mol
LogP-0.78
Rot. Bonds4

About CID 91089029

CID 91089029 (PubChem CID 91089029) has the molecular formula C4H11BN3 and a molecular weight of 111.96 g/mol.

Molecular Properties

Compound NameCID 91089029
PubChem CID91089029
Molecular FormulaC4H11BN3
Molecular Weight111.96 g/mol
Exact Mass112.10
IUPAC Name—
SMILESC=CC(N)NN[B]C
InChIInChI=1S/C4H11BN3/c1-3-4(6)7-8-5-2/h3-4,7-8H,1,6H2,2H3
InChIKeyWTQXEJJGWZHEEY-UHFFFAOYSA-N
XLogP-0.78
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.96
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 91089029 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 91089029?
The IUPAC name of CID 91089029 (CID 91089029) is not available.
What is the SMILES notation for CID 91089029?
The canonical SMILES for CID 91089029 is C=CC(N)NN[B]C.
What is the InChIKey of CID 91089029?
The InChIKey is WTQXEJJGWZHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BN3/c1-3-4(6)7-8-5-2/h3-4,7-8H,1,6H2,2H3.
What are the key properties of CID 91089029?
CID 91089029 has a molecular weight of 111.96 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91089029 is sourced from PubChem (CID 91089029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).