CID 89029747

C11H10BN3O2 — CID 89029747

IUPAC—
SMILES[B]c1cc(Nc2ccc(O)cn2)c(=O)n(C)c1
InChIInChI=1S/C11H10BN3O2/c1-15-6-7(12)4-9(11(15)17)14-10-3-2-8(16)5-13-10/h2-6,16H,1H3,(H,13,14)
InChIKeyXMAIXWVNXYYHLS-UHFFFAOYSA-N
MW227.03 g/mol
LogP0.02
Rot. Bonds2

About CID 89029747

CID 89029747 (PubChem CID 89029747) has the molecular formula C11H10BN3O2 and a molecular weight of 227.03 g/mol.

Molecular Properties

Compound NameCID 89029747
PubChem CID89029747
Molecular FormulaC11H10BN3O2
Molecular Weight227.03 g/mol
Exact Mass227.09
IUPAC Name—
SMILES[B]c1cc(Nc2ccc(O)cn2)c(=O)n(C)c1
InChIInChI=1S/C11H10BN3O2/c1-15-6-7(12)4-9(11(15)17)14-10-3-2-8(16)5-13-10/h2-6,16H,1H3,(H,13,14)
InChIKeyXMAIXWVNXYYHLS-UHFFFAOYSA-N
XLogP0.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.03
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 89029747?
The IUPAC name of CID 89029747 (CID 89029747) is not available.
What is the SMILES notation for CID 89029747?
The canonical SMILES for CID 89029747 is [B]c1cc(Nc2ccc(O)cn2)c(=O)n(C)c1.
What is the InChIKey of CID 89029747?
The InChIKey is XMAIXWVNXYYHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BN3O2/c1-15-6-7(12)4-9(11(15)17)14-10-3-2-8(16)5-13-10/h2-6,16H,1H3,(H,13,14).
What are the key properties of CID 89029747?
CID 89029747 has a molecular weight of 227.03 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89029747 is sourced from PubChem (CID 89029747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).