CID 88944448

C10H12BN3O2 — CID 88944448

IUPAC—
SMILES[B]c1cc(C(=O)N2CC3CNCC3C2)on1
InChIInChI=1S/C10H12BN3O2/c11-9-1-8(16-13-9)10(15)14-4-6-2-12-3-7(6)5-14/h1,6-7,12H,2-5H2
InChIKeyFSUWRSJOKDOIQW-UHFFFAOYSA-N
MW217.04 g/mol
LogP-1.24
Rot. Bonds1

About CID 88944448

CID 88944448 (PubChem CID 88944448) has the molecular formula C10H12BN3O2 and a molecular weight of 217.04 g/mol.

Molecular Properties

Compound NameCID 88944448
PubChem CID88944448
Molecular FormulaC10H12BN3O2
Molecular Weight217.04 g/mol
Exact Mass217.10
IUPAC Name—
SMILES[B]c1cc(C(=O)N2CC3CNCC3C2)on1
InChIInChI=1S/C10H12BN3O2/c11-9-1-8(16-13-9)10(15)14-4-6-2-12-3-7(6)5-14/h1,6-7,12H,2-5H2
InChIKeyFSUWRSJOKDOIQW-UHFFFAOYSA-N
XLogP-1.24
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.04
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 88944448?
The IUPAC name of CID 88944448 (CID 88944448) is not available.
What is the SMILES notation for CID 88944448?
The canonical SMILES for CID 88944448 is [B]c1cc(C(=O)N2CC3CNCC3C2)on1.
What is the InChIKey of CID 88944448?
The InChIKey is FSUWRSJOKDOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BN3O2/c11-9-1-8(16-13-9)10(15)14-4-6-2-12-3-7(6)5-14/h1,6-7,12H,2-5H2.
What are the key properties of CID 88944448?
CID 88944448 has a molecular weight of 217.04 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88944448 is sourced from PubChem (CID 88944448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).