CID 172585551

C9H9B3N2O — CID 172585551

IUPAC—
SMILES[B]C([B])([B])Oc1ncnc(C2CC2)c1C
InChIInChI=1S/C9H9B3N2O/c1-5-7(6-2-3-6)13-4-14-8(5)15-9(10,11)12/h4,6H,2-3H2,1H3
InChIKeyPFXMXXVJWIZGOK-UHFFFAOYSA-N
MW193.62 g/mol
LogP0.16
Rot. Bonds3

About CID 172585551

CID 172585551 (PubChem CID 172585551) has the molecular formula C9H9B3N2O and a molecular weight of 193.62 g/mol.

Molecular Properties

Compound NameCID 172585551
PubChem CID172585551
Molecular FormulaC9H9B3N2O
Molecular Weight193.62 g/mol
Exact Mass194.10
IUPAC Name—
SMILES[B]C([B])([B])Oc1ncnc(C2CC2)c1C
InChIInChI=1S/C9H9B3N2O/c1-5-7(6-2-3-6)13-4-14-8(5)15-9(10,11)12/h4,6H,2-3H2,1H3
InChIKeyPFXMXXVJWIZGOK-UHFFFAOYSA-N
XLogP0.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.62
LogP ≤ 50.16
H-Bond Donors ≤ 50
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 172585551?
The IUPAC name of CID 172585551 (CID 172585551) is not available.
What is the SMILES notation for CID 172585551?
The canonical SMILES for CID 172585551 is [B]C([B])([B])Oc1ncnc(C2CC2)c1C.
What is the InChIKey of CID 172585551?
The InChIKey is PFXMXXVJWIZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9B3N2O/c1-5-7(6-2-3-6)13-4-14-8(5)15-9(10,11)12/h4,6H,2-3H2,1H3.
What are the key properties of CID 172585551?
CID 172585551 has a molecular weight of 193.62 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172585551 is sourced from PubChem (CID 172585551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).