CID 163665844

C12H13BN2 — CID 163665844

IUPAC—
SMILES[B]N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C12H13BN2/c13-15-8-6-12(10-14,7-9-15)11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKeyCREPEUAMURBGJW-UHFFFAOYSA-N
MW196.06 g/mol
LogP1.63
Rot. Bonds1

About CID 163665844

CID 163665844 (PubChem CID 163665844) has the molecular formula C12H13BN2 and a molecular weight of 196.06 g/mol.

Molecular Properties

Compound NameCID 163665844
PubChem CID163665844
Molecular FormulaC12H13BN2
Molecular Weight196.06 g/mol
Exact Mass196.12
IUPAC Name—
SMILES[B]N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C12H13BN2/c13-15-8-6-12(10-14,7-9-15)11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKeyCREPEUAMURBGJW-UHFFFAOYSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.06
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 163665844?
The IUPAC name of CID 163665844 (CID 163665844) is not available.
What is the SMILES notation for CID 163665844?
The canonical SMILES for CID 163665844 is [B]N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of CID 163665844?
The InChIKey is CREPEUAMURBGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2/c13-15-8-6-12(10-14,7-9-15)11-4-2-1-3-5-11/h1-5H,6-9H2.
What are the key properties of CID 163665844?
CID 163665844 has a molecular weight of 196.06 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163665844 is sourced from PubChem (CID 163665844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).