CID 87111347

C8H11BN2O — CID 87111347

IUPAC—
SMILES[B]N1CCCC(/C(C#N)=C/O)C1
InChIInChI=1S/C8H11BN2O/c9-11-3-1-2-7(5-11)8(4-10)6-12/h6-7,12H,1-3,5H2/b8-6+
InChIKeyKUZHJYGMJQVJRZ-SOFGYWHQSA-N
MW162.00 g/mol
LogP0.75
Rot. Bonds1

About CID 87111347

CID 87111347 (PubChem CID 87111347) has the molecular formula C8H11BN2O and a molecular weight of 162.00 g/mol.

Molecular Properties

Compound NameCID 87111347
PubChem CID87111347
Molecular FormulaC8H11BN2O
Molecular Weight162.00 g/mol
Exact Mass162.10
IUPAC Name—
SMILES[B]N1CCCC(/C(C#N)=C/O)C1
InChIInChI=1S/C8H11BN2O/c9-11-3-1-2-7(5-11)8(4-10)6-12/h6-7,12H,1-3,5H2/b8-6+
InChIKeyKUZHJYGMJQVJRZ-SOFGYWHQSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87111347?
The IUPAC name of CID 87111347 (CID 87111347) is not available.
What is the SMILES notation for CID 87111347?
The canonical SMILES for CID 87111347 is [B]N1CCCC(/C(C#N)=C/O)C1.
What is the InChIKey of CID 87111347?
The InChIKey is KUZHJYGMJQVJRZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11BN2O/c9-11-3-1-2-7(5-11)8(4-10)6-12/h6-7,12H,1-3,5H2/b8-6+.
What are the key properties of CID 87111347?
CID 87111347 has a molecular weight of 162.00 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87111347 is sourced from PubChem (CID 87111347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).