CID 176557161

C9H16BN — CID 176557161

IUPAC—
SMILES[B]C1CCN(C(C)C)C12CC2
InChIInChI=1S/C9H16BN/c1-7(2)11-6-3-8(10)9(11)4-5-9/h7-8H,3-6H2,1-2H3
InChIKeyYKKBWDUKEPKHIM-UHFFFAOYSA-N
MW149.05 g/mol
LogP1.59
Rot. Bonds1

About CID 176557161

CID 176557161 (PubChem CID 176557161) has the molecular formula C9H16BN and a molecular weight of 149.05 g/mol.

Molecular Properties

Compound NameCID 176557161
PubChem CID176557161
Molecular FormulaC9H16BN
Molecular Weight149.05 g/mol
Exact Mass149.14
IUPAC Name—
SMILES[B]C1CCN(C(C)C)C12CC2
InChIInChI=1S/C9H16BN/c1-7(2)11-6-3-8(10)9(11)4-5-9/h7-8H,3-6H2,1-2H3
InChIKeyYKKBWDUKEPKHIM-UHFFFAOYSA-N
XLogP1.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.05
LogP ≤ 51.59
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 176557161?
The IUPAC name of CID 176557161 (CID 176557161) is not available.
What is the SMILES notation for CID 176557161?
The canonical SMILES for CID 176557161 is [B]C1CCN(C(C)C)C12CC2.
What is the InChIKey of CID 176557161?
The InChIKey is YKKBWDUKEPKHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BN/c1-7(2)11-6-3-8(10)9(11)4-5-9/h7-8H,3-6H2,1-2H3.
What are the key properties of CID 176557161?
CID 176557161 has a molecular weight of 149.05 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176557161 is sourced from PubChem (CID 176557161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).