CID 163268620

C16H31BN2 — CID 163268620

IUPAC—
SMILESCC.CC.[B]C1(C)CCCC2=C(C/C(=N\C)N2C)C1
InChIInChI=1S/C12H19BN2.2C2H6/c1-12(13)6-4-5-10-9(8-12)7-11(14-2)15(10)3;2*1-2/h4-8H2,1-3H3;2*1-2H3/b14-11+;;
InChIKeyKBPDBJXFSLMOAD-IVKCLRODSA-N
MW262.25 g/mol
LogP4.58
Rot. Bonds

About CID 163268620

CID 163268620 (PubChem CID 163268620) has the molecular formula C16H31BN2 and a molecular weight of 262.25 g/mol.

Molecular Properties

Compound NameCID 163268620
PubChem CID163268620
Molecular FormulaC16H31BN2
Molecular Weight262.25 g/mol
Exact Mass262.26
IUPAC Name—
SMILESCC.CC.[B]C1(C)CCCC2=C(C/C(=N\C)N2C)C1
InChIInChI=1S/C12H19BN2.2C2H6/c1-12(13)6-4-5-10-9(8-12)7-11(14-2)15(10)3;2*1-2/h4-8H2,1-3H3;2*1-2H3/b14-11+;;
InChIKeyKBPDBJXFSLMOAD-IVKCLRODSA-N
XLogP4.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163268620?
The IUPAC name of CID 163268620 (CID 163268620) is not available.
What is the SMILES notation for CID 163268620?
The canonical SMILES for CID 163268620 is CC.CC.[B]C1(C)CCCC2=C(C/C(=N\C)N2C)C1.
What is the InChIKey of CID 163268620?
The InChIKey is KBPDBJXFSLMOAD-IVKCLRODSA-N. The full InChI is InChI=1S/C12H19BN2.2C2H6/c1-12(13)6-4-5-10-9(8-12)7-11(14-2)15(10)3;2*1-2/h4-8H2,1-3H3;2*1-2H3/b14-11+;;.
What are the key properties of CID 163268620?
CID 163268620 has a molecular weight of 262.25 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163268620 is sourced from PubChem (CID 163268620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).