CID 88914249

C7H11BN2O2 — CID 88914249

IUPAC—
SMILES[B]C1C(C(=O)OCC)C=NN1C
InChIInChI=1S/C7H11BN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4-6H,3H2,1-2H3
InChIKeyGQSKJLAHOPQPOB-UHFFFAOYSA-N
MW165.99 g/mol
LogP-0.41
Rot. Bonds2

About CID 88914249

CID 88914249 (PubChem CID 88914249) has the molecular formula C7H11BN2O2 and a molecular weight of 165.99 g/mol.

Molecular Properties

Compound NameCID 88914249
PubChem CID88914249
Molecular FormulaC7H11BN2O2
Molecular Weight165.99 g/mol
Exact Mass166.09
IUPAC Name—
SMILES[B]C1C(C(=O)OCC)C=NN1C
InChIInChI=1S/C7H11BN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4-6H,3H2,1-2H3
InChIKeyGQSKJLAHOPQPOB-UHFFFAOYSA-N
XLogP-0.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 CID 88914249?
The IUPAC name of CID 88914249 (CID 88914249) is not available.
What is the SMILES notation for CID 88914249?
The canonical SMILES for CID 88914249 is [B]C1C(C(=O)OCC)C=NN1C.
What is the InChIKey of CID 88914249?
The InChIKey is GQSKJLAHOPQPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4-6H,3H2,1-2H3.
What are the key properties of CID 88914249?
CID 88914249 has a molecular weight of 165.99 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88914249 is sourced from PubChem (CID 88914249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).