CID 159109236

C12H23BN2 — CID 159109236

IUPAC—
SMILESCC.Cc1ccnc(C)n1.[B]CCCC
InChIInChI=1S/C6H8N2.C4H9B.C2H6/c1-5-3-4-7-6(2)8-5;1-2-3-4-5;1-2/h3-4H,1-2H3;2-4H2,1H3;1-2H3
InChIKeyVRKNILKNNRPWKS-UHFFFAOYSA-N
MW206.14 g/mol
LogP3.49
Rot. Bonds2

About CID 159109236

CID 159109236 (PubChem CID 159109236) has the molecular formula C12H23BN2 and a molecular weight of 206.14 g/mol.

Molecular Properties

Compound NameCID 159109236
PubChem CID159109236
Molecular FormulaC12H23BN2
Molecular Weight206.14 g/mol
Exact Mass206.20
IUPAC Name—
SMILESCC.Cc1ccnc(C)n1.[B]CCCC
InChIInChI=1S/C6H8N2.C4H9B.C2H6/c1-5-3-4-7-6(2)8-5;1-2-3-4-5;1-2/h3-4H,1-2H3;2-4H2,1H3;1-2H3
InChIKeyVRKNILKNNRPWKS-UHFFFAOYSA-N
XLogP3.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 53.49
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 159109236?
The IUPAC name of CID 159109236 (CID 159109236) is not available.
What is the SMILES notation for CID 159109236?
The canonical SMILES for CID 159109236 is CC.Cc1ccnc(C)n1.[B]CCCC.
What is the InChIKey of CID 159109236?
The InChIKey is VRKNILKNNRPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C4H9B.C2H6/c1-5-3-4-7-6(2)8-5;1-2-3-4-5;1-2/h3-4H,1-2H3;2-4H2,1H3;1-2H3.
What are the key properties of CID 159109236?
CID 159109236 has a molecular weight of 206.14 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159109236 is sourced from PubChem (CID 159109236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).