CID 170637295

C6H6B2N2O — CID 170637295

IUPAC—
SMILES[B]C([B])(O)c1cccc(N)n1
InChIInChI=1S/C6H6B2N2O/c7-6(8,11)4-2-1-3-5(9)10-4/h1-3,11H,(H2,9,10)
InChIKeyMBLFBSMPLOJWIR-UHFFFAOYSA-N
MW143.75 g/mol
LogP-0.90
Rot. Bonds1

About CID 170637295

CID 170637295 (PubChem CID 170637295) has the molecular formula C6H6B2N2O and a molecular weight of 143.75 g/mol.

Molecular Properties

Compound NameCID 170637295
PubChem CID170637295
Molecular FormulaC6H6B2N2O
Molecular Weight143.75 g/mol
Exact Mass144.07
IUPAC Name—
SMILES[B]C([B])(O)c1cccc(N)n1
InChIInChI=1S/C6H6B2N2O/c7-6(8,11)4-2-1-3-5(9)10-4/h1-3,11H,(H2,9,10)
InChIKeyMBLFBSMPLOJWIR-UHFFFAOYSA-N
XLogP-0.90
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.75
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
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 170637295?
The IUPAC name of CID 170637295 (CID 170637295) is not available.
What is the SMILES notation for CID 170637295?
The canonical SMILES for CID 170637295 is [B]C([B])(O)c1cccc(N)n1.
What is the InChIKey of CID 170637295?
The InChIKey is MBLFBSMPLOJWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6B2N2O/c7-6(8,11)4-2-1-3-5(9)10-4/h1-3,11H,(H2,9,10).
What are the key properties of CID 170637295?
CID 170637295 has a molecular weight of 143.75 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170637295 is sourced from PubChem (CID 170637295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).