CID 88981850

C11H13BN2O2 — CID 88981850

IUPAC—
SMILES[B]c1cnc(NC2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C11H13BN2O2/c12-7-5-9(11(15)16)10(13-6-7)14-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,13,14)(H,15,16)
InChIKeyXFJUGMZAOGDZNC-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.93
Rot. Bonds3

About CID 88981850

CID 88981850 (PubChem CID 88981850) has the molecular formula C11H13BN2O2 and a molecular weight of 216.05 g/mol.

Molecular Properties

Compound NameCID 88981850
PubChem CID88981850
Molecular FormulaC11H13BN2O2
Molecular Weight216.05 g/mol
Exact Mass216.11
IUPAC Name—
SMILES[B]c1cnc(NC2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C11H13BN2O2/c12-7-5-9(11(15)16)10(13-6-7)14-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,13,14)(H,15,16)
InChIKeyXFJUGMZAOGDZNC-UHFFFAOYSA-N
XLogP0.93
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.93
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 88981850?
The IUPAC name of CID 88981850 (CID 88981850) is not available.
What is the SMILES notation for CID 88981850?
The canonical SMILES for CID 88981850 is [B]c1cnc(NC2CCCC2)c(C(=O)O)c1.
What is the InChIKey of CID 88981850?
The InChIKey is XFJUGMZAOGDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O2/c12-7-5-9(11(15)16)10(13-6-7)14-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of CID 88981850?
CID 88981850 has a molecular weight of 216.05 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88981850 is sourced from PubChem (CID 88981850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).