CID 123587310

C6H7BN2O — CID 123587310

IUPAC—
SMILES[B]c1onc2c1CNCC2
InChIInChI=1S/C6H7BN2O/c7-6-4-3-8-2-1-5(4)9-10-6/h8H,1-3H2
InChIKeyBYJRHSPTVZJSCB-UHFFFAOYSA-N
MW133.95 g/mol
LogP-0.89
Rot. Bonds

About CID 123587310

CID 123587310 (PubChem CID 123587310) has the molecular formula C6H7BN2O and a molecular weight of 133.95 g/mol.

Molecular Properties

Compound NameCID 123587310
PubChem CID123587310
Molecular FormulaC6H7BN2O
Molecular Weight133.95 g/mol
Exact Mass134.07
IUPAC Name—
SMILES[B]c1onc2c1CNCC2
InChIInChI=1S/C6H7BN2O/c7-6-4-3-8-2-1-5(4)9-10-6/h8H,1-3H2
InChIKeyBYJRHSPTVZJSCB-UHFFFAOYSA-N
XLogP-0.89
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.95
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 123587310?
The IUPAC name of CID 123587310 (CID 123587310) is not available.
What is the SMILES notation for CID 123587310?
The canonical SMILES for CID 123587310 is [B]c1onc2c1CNCC2.
What is the InChIKey of CID 123587310?
The InChIKey is BYJRHSPTVZJSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O/c7-6-4-3-8-2-1-5(4)9-10-6/h8H,1-3H2.
What are the key properties of CID 123587310?
CID 123587310 has a molecular weight of 133.95 g/mol, XLogP of -0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123587310 is sourced from PubChem (CID 123587310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).