CID 159996355

C9H17BN2 — CID 159996355

IUPAC—
SMILESCC.Cc1ccnc(C)n1.[B]C
InChIInChI=1S/C6H8N2.C2H6.CH3B/c1-5-3-4-7-6(2)8-5;2*1-2/h3-4H,1-2H3;1-2H3;1H3
InChIKeyHVFNEGKHLCBUIY-UHFFFAOYSA-N
MW164.06 g/mol
LogP2.32
Rot. Bonds

About CID 159996355

CID 159996355 (PubChem CID 159996355) has the molecular formula C9H17BN2 and a molecular weight of 164.06 g/mol.

Molecular Properties

Compound NameCID 159996355
PubChem CID159996355
Molecular FormulaC9H17BN2
Molecular Weight164.06 g/mol
Exact Mass164.15
IUPAC Name—
SMILESCC.Cc1ccnc(C)n1.[B]C
InChIInChI=1S/C6H8N2.C2H6.CH3B/c1-5-3-4-7-6(2)8-5;2*1-2/h3-4H,1-2H3;1-2H3;1H3
InChIKeyHVFNEGKHLCBUIY-UHFFFAOYSA-N
XLogP2.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.06
LogP ≤ 52.32
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 159996355?
The IUPAC name of CID 159996355 (CID 159996355) is not available.
What is the SMILES notation for CID 159996355?
The canonical SMILES for CID 159996355 is CC.Cc1ccnc(C)n1.[B]C.
What is the InChIKey of CID 159996355?
The InChIKey is HVFNEGKHLCBUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C2H6.CH3B/c1-5-3-4-7-6(2)8-5;2*1-2/h3-4H,1-2H3;1-2H3;1H3.
What are the key properties of CID 159996355?
CID 159996355 has a molecular weight of 164.06 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159996355 is sourced from PubChem (CID 159996355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).