CID 89186677

C6H7BN2O — CID 89186677

IUPAC—
SMILES[H]/N=c1\cc(C)n(O)cc1[B]
InChIInChI=1S/C6H7BN2O/c1-4-2-6(8)5(7)3-9(4)10/h2-3,8,10H,1H3/b8-6+
InChIKeyGDHUEWWLZBTBPH-SOFGYWHQSA-N
MW133.95 g/mol
LogP-0.69
Rot. Bonds

About CID 89186677

CID 89186677 (PubChem CID 89186677) has the molecular formula C6H7BN2O and a molecular weight of 133.95 g/mol.

Molecular Properties

Compound NameCID 89186677
PubChem CID89186677
Molecular FormulaC6H7BN2O
Molecular Weight133.95 g/mol
Exact Mass134.07
IUPAC Name—
SMILES[H]/N=c1\cc(C)n(O)cc1[B]
InChIInChI=1S/C6H7BN2O/c1-4-2-6(8)5(7)3-9(4)10/h2-3,8,10H,1H3/b8-6+
InChIKeyGDHUEWWLZBTBPH-SOFGYWHQSA-N
XLogP-0.69
TPSA49.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.95
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89186677?
The IUPAC name of CID 89186677 (CID 89186677) is not available.
What is the SMILES notation for CID 89186677?
The canonical SMILES for CID 89186677 is [H]/N=c1\cc(C)n(O)cc1[B].
What is the InChIKey of CID 89186677?
The InChIKey is GDHUEWWLZBTBPH-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H7BN2O/c1-4-2-6(8)5(7)3-9(4)10/h2-3,8,10H,1H3/b8-6+.
What are the key properties of CID 89186677?
CID 89186677 has a molecular weight of 133.95 g/mol, XLogP of -0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89186677 is sourced from PubChem (CID 89186677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).