CID 91609229

C11H12BNO — CID 91609229

IUPAC—
SMILES[B]c1ccc(N2CC(C)CC2=O)cc1
InChIInChI=1S/C11H12BNO/c1-8-6-11(14)13(7-8)10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyIXRSLCADSPVJRI-UHFFFAOYSA-N
MW185.04 g/mol
LogP0.85
Rot. Bonds1

About CID 91609229

CID 91609229 (PubChem CID 91609229) has the molecular formula C11H12BNO and a molecular weight of 185.04 g/mol.

Molecular Properties

Compound NameCID 91609229
PubChem CID91609229
Molecular FormulaC11H12BNO
Molecular Weight185.04 g/mol
Exact Mass185.10
IUPAC Name—
SMILES[B]c1ccc(N2CC(C)CC2=O)cc1
InChIInChI=1S/C11H12BNO/c1-8-6-11(14)13(7-8)10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyIXRSLCADSPVJRI-UHFFFAOYSA-N
XLogP0.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.04
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 91609229?
The IUPAC name of CID 91609229 (CID 91609229) is not available.
What is the SMILES notation for CID 91609229?
The canonical SMILES for CID 91609229 is [B]c1ccc(N2CC(C)CC2=O)cc1.
What is the InChIKey of CID 91609229?
The InChIKey is IXRSLCADSPVJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO/c1-8-6-11(14)13(7-8)10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of CID 91609229?
CID 91609229 has a molecular weight of 185.04 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91609229 is sourced from PubChem (CID 91609229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).