CID 169266386

C12H16BN3 — CID 169266386

IUPAC—
SMILES[B]c1cc(N2CCC3(CC2)CC3)c(N)cn1
InChIInChI=1S/C12H16BN3/c13-11-7-10(9(14)8-15-11)16-5-3-12(1-2-12)4-6-16/h7-8H,1-6,14H2
InChIKeyDHAZHAOYBBABRI-UHFFFAOYSA-N
MW213.09 g/mol
LogP0.84
Rot. Bonds1

About CID 169266386

CID 169266386 (PubChem CID 169266386) has the molecular formula C12H16BN3 and a molecular weight of 213.09 g/mol.

Molecular Properties

Compound NameCID 169266386
PubChem CID169266386
Molecular FormulaC12H16BN3
Molecular Weight213.09 g/mol
Exact Mass213.14
IUPAC Name—
SMILES[B]c1cc(N2CCC3(CC2)CC3)c(N)cn1
InChIInChI=1S/C12H16BN3/c13-11-7-10(9(14)8-15-11)16-5-3-12(1-2-12)4-6-16/h7-8H,1-6,14H2
InChIKeyDHAZHAOYBBABRI-UHFFFAOYSA-N
XLogP0.84
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 50.84
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 169266386?
The IUPAC name of CID 169266386 (CID 169266386) is not available.
What is the SMILES notation for CID 169266386?
The canonical SMILES for CID 169266386 is [B]c1cc(N2CCC3(CC2)CC3)c(N)cn1.
What is the InChIKey of CID 169266386?
The InChIKey is DHAZHAOYBBABRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3/c13-11-7-10(9(14)8-15-11)16-5-3-12(1-2-12)4-6-16/h7-8H,1-6,14H2.
What are the key properties of CID 169266386?
CID 169266386 has a molecular weight of 213.09 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169266386 is sourced from PubChem (CID 169266386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).