CID 87171293

C12H11BN2O2 — CID 87171293

IUPAC—
SMILES[B]C(=O)C1=C(C)NC(=O)CC1c1cccnc1
InChIInChI=1S/C12H11BN2O2/c1-7-11(12(13)17)9(5-10(16)15-7)8-3-2-4-14-6-8/h2-4,6,9H,5H2,1H3,(H,15,16)
InChIKeyXGHMLTBGZDISPH-UHFFFAOYSA-N
MW226.04 g/mol
LogP0.65
Rot. Bonds2

About CID 87171293

CID 87171293 (PubChem CID 87171293) has the molecular formula C12H11BN2O2 and a molecular weight of 226.04 g/mol.

Molecular Properties

Compound NameCID 87171293
PubChem CID87171293
Molecular FormulaC12H11BN2O2
Molecular Weight226.04 g/mol
Exact Mass226.09
IUPAC Name—
SMILES[B]C(=O)C1=C(C)NC(=O)CC1c1cccnc1
InChIInChI=1S/C12H11BN2O2/c1-7-11(12(13)17)9(5-10(16)15-7)8-3-2-4-14-6-8/h2-4,6,9H,5H2,1H3,(H,15,16)
InChIKeyXGHMLTBGZDISPH-UHFFFAOYSA-N
XLogP0.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 50.65
H-Bond Donors ≤ 51
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 87171293?
The IUPAC name of CID 87171293 (CID 87171293) is not available.
What is the SMILES notation for CID 87171293?
The canonical SMILES for CID 87171293 is [B]C(=O)C1=C(C)NC(=O)CC1c1cccnc1.
What is the InChIKey of CID 87171293?
The InChIKey is XGHMLTBGZDISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O2/c1-7-11(12(13)17)9(5-10(16)15-7)8-3-2-4-14-6-8/h2-4,6,9H,5H2,1H3,(H,15,16).
What are the key properties of CID 87171293?
CID 87171293 has a molecular weight of 226.04 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87171293 is sourced from PubChem (CID 87171293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).