CID 156709466

C11H12B2N2O — CID 156709466

IUPAC—
SMILES[B]c1cc(C(C)C)c([B])nc1NC(=O)C=C
InChIInChI=1S/C11H12B2N2O/c1-4-9(16)14-11-8(12)5-7(6(2)3)10(13)15-11/h4-6H,1H2,2-3H3,(H,14,15,16)
InChIKeyZPXCIOIADDGGEC-UHFFFAOYSA-N
MW209.85 g/mol
LogP-0.08
Rot. Bonds3

About CID 156709466

CID 156709466 (PubChem CID 156709466) has the molecular formula C11H12B2N2O and a molecular weight of 209.85 g/mol.

Molecular Properties

Compound NameCID 156709466
PubChem CID156709466
Molecular FormulaC11H12B2N2O
Molecular Weight209.85 g/mol
Exact Mass210.11
IUPAC Name—
SMILES[B]c1cc(C(C)C)c([B])nc1NC(=O)C=C
InChIInChI=1S/C11H12B2N2O/c1-4-9(16)14-11-8(12)5-7(6(2)3)10(13)15-11/h4-6H,1H2,2-3H3,(H,14,15,16)
InChIKeyZPXCIOIADDGGEC-UHFFFAOYSA-N
XLogP-0.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.85
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156709466?
The IUPAC name of CID 156709466 (CID 156709466) is not available.
What is the SMILES notation for CID 156709466?
The canonical SMILES for CID 156709466 is [B]c1cc(C(C)C)c([B])nc1NC(=O)C=C.
What is the InChIKey of CID 156709466?
The InChIKey is ZPXCIOIADDGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12B2N2O/c1-4-9(16)14-11-8(12)5-7(6(2)3)10(13)15-11/h4-6H,1H2,2-3H3,(H,14,15,16).
What are the key properties of CID 156709466?
CID 156709466 has a molecular weight of 209.85 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156709466 is sourced from PubChem (CID 156709466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).