CID 175846634

C9H13BN — CID 175846634

IUPAC—
SMILES[B]1CCCC1C1=NC=CCC1
InChIInChI=1S/C9H13BN/c1-2-7-11-9(5-1)8-4-3-6-10-8/h2,7-8H,1,3-6H2
InChIKeyRMKREKINBJLNPA-UHFFFAOYSA-N
MW146.02 g/mol
LogP2.44
Rot. Bonds1

About CID 175846634

CID 175846634 (PubChem CID 175846634) has the molecular formula C9H13BN and a molecular weight of 146.02 g/mol.

Molecular Properties

Compound NameCID 175846634
PubChem CID175846634
Molecular FormulaC9H13BN
Molecular Weight146.02 g/mol
Exact Mass146.11
IUPAC Name—
SMILES[B]1CCCC1C1=NC=CCC1
InChIInChI=1S/C9H13BN/c1-2-7-11-9(5-1)8-4-3-6-10-8/h2,7-8H,1,3-6H2
InChIKeyRMKREKINBJLNPA-UHFFFAOYSA-N
XLogP2.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.02
LogP ≤ 52.44
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 175846634?
The IUPAC name of CID 175846634 (CID 175846634) is not available.
What is the SMILES notation for CID 175846634?
The canonical SMILES for CID 175846634 is [B]1CCCC1C1=NC=CCC1.
What is the InChIKey of CID 175846634?
The InChIKey is RMKREKINBJLNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN/c1-2-7-11-9(5-1)8-4-3-6-10-8/h2,7-8H,1,3-6H2.
What are the key properties of CID 175846634?
CID 175846634 has a molecular weight of 146.02 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175846634 is sourced from PubChem (CID 175846634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).