CID 170958279

C8H14BNO — CID 170958279

IUPAC—
SMILES[B]N1C[C@@H](COC)C[C@H]1C=C
InChIInChI=1S/C8H14BNO/c1-3-8-4-7(6-11-2)5-10(8)9/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyPOEKXLKLGSJXOL-JGVFFNPUSA-N
MW151.02 g/mol
LogP0.59
Rot. Bonds3

About CID 170958279

CID 170958279 (PubChem CID 170958279) has the molecular formula C8H14BNO and a molecular weight of 151.02 g/mol.

Molecular Properties

Compound NameCID 170958279
PubChem CID170958279
Molecular FormulaC8H14BNO
Molecular Weight151.02 g/mol
Exact Mass151.12
IUPAC Name—
SMILES[B]N1C[C@@H](COC)C[C@H]1C=C
InChIInChI=1S/C8H14BNO/c1-3-8-4-7(6-11-2)5-10(8)9/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyPOEKXLKLGSJXOL-JGVFFNPUSA-N
XLogP0.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.02
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170958279?
The IUPAC name of CID 170958279 (CID 170958279) is not available.
What is the SMILES notation for CID 170958279?
The canonical SMILES for CID 170958279 is [B]N1C[C@@H](COC)C[C@H]1C=C.
What is the InChIKey of CID 170958279?
The InChIKey is POEKXLKLGSJXOL-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H14BNO/c1-3-8-4-7(6-11-2)5-10(8)9/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1.
What are the key properties of CID 170958279?
CID 170958279 has a molecular weight of 151.02 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170958279 is sourced from PubChem (CID 170958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).