CID 89171023

C8H13BN2O — CID 89171023

IUPAC—
SMILES[B]N1CCN(CCC=C)C(=O)C1
InChIInChI=1S/C8H13BN2O/c1-2-3-4-10-5-6-11(9)7-8(10)12/h2H,1,3-7H2
InChIKeyBSRUCDFBRDMLPC-UHFFFAOYSA-N
MW164.02 g/mol
LogP-0.21
Rot. Bonds3

About CID 89171023

CID 89171023 (PubChem CID 89171023) has the molecular formula C8H13BN2O and a molecular weight of 164.02 g/mol.

Molecular Properties

Compound NameCID 89171023
PubChem CID89171023
Molecular FormulaC8H13BN2O
Molecular Weight164.02 g/mol
Exact Mass164.11
IUPAC Name—
SMILES[B]N1CCN(CCC=C)C(=O)C1
InChIInChI=1S/C8H13BN2O/c1-2-3-4-10-5-6-11(9)7-8(10)12/h2H,1,3-7H2
InChIKeyBSRUCDFBRDMLPC-UHFFFAOYSA-N
XLogP-0.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.02
LogP ≤ 5-0.21
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 89171023?
The IUPAC name of CID 89171023 (CID 89171023) is not available.
What is the SMILES notation for CID 89171023?
The canonical SMILES for CID 89171023 is [B]N1CCN(CCC=C)C(=O)C1.
What is the InChIKey of CID 89171023?
The InChIKey is BSRUCDFBRDMLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O/c1-2-3-4-10-5-6-11(9)7-8(10)12/h2H,1,3-7H2.
What are the key properties of CID 89171023?
CID 89171023 has a molecular weight of 164.02 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89171023 is sourced from PubChem (CID 89171023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).