CID 89172817

C7H12BNO — CID 89172817

IUPAC—
SMILES[B]N1CCC/C(=C\CO)C1
InChIInChI=1S/C7H12BNO/c8-9-4-1-2-7(6-9)3-5-10/h3,10H,1-2,4-6H2/b7-3+
InChIKeyZGXVKDPGGLIGNX-XVNBXDOJSA-N
MW136.99 g/mol
LogP0.08
Rot. Bonds1

About CID 89172817

CID 89172817 (PubChem CID 89172817) has the molecular formula C7H12BNO and a molecular weight of 136.99 g/mol.

Molecular Properties

Compound NameCID 89172817
PubChem CID89172817
Molecular FormulaC7H12BNO
Molecular Weight136.99 g/mol
Exact Mass137.10
IUPAC Name—
SMILES[B]N1CCC/C(=C\CO)C1
InChIInChI=1S/C7H12BNO/c8-9-4-1-2-7(6-9)3-5-10/h3,10H,1-2,4-6H2/b7-3+
InChIKeyZGXVKDPGGLIGNX-XVNBXDOJSA-N
XLogP0.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.99
LogP ≤ 50.08
H-Bond Donors ≤ 51
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 89172817?
The IUPAC name of CID 89172817 (CID 89172817) is not available.
What is the SMILES notation for CID 89172817?
The canonical SMILES for CID 89172817 is [B]N1CCC/C(=C\CO)C1.
What is the InChIKey of CID 89172817?
The InChIKey is ZGXVKDPGGLIGNX-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H12BNO/c8-9-4-1-2-7(6-9)3-5-10/h3,10H,1-2,4-6H2/b7-3+.
What are the key properties of CID 89172817?
CID 89172817 has a molecular weight of 136.99 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89172817 is sourced from PubChem (CID 89172817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).