CID 162267009

C12H21BNOY-2 — CID 162267009

IUPAC—
SMILESC=C1CC[C@H](C=C[C@@H](O)CC)N1[CH2-].[2H][CH2-].[B].[Y]
InChIInChI=1S/C11H18NO.CH3.B.Y/c1-4-11(13)8-7-10-6-5-9(2)12(10)3;;;/h7-8,10-11,13H,2-6H2,1H3;1H3;;/q2*-1;;/t10-,11+;;;/m1.../s1/i;1D;;
InChIKeyILFRIPWNGFKPEZ-WDFRWWGESA-N
MW296.03 g/mol
LogP2.15
Rot. Bonds3

About CID 162267009

CID 162267009 (PubChem CID 162267009) has the molecular formula C12H21BNOY-2 and a molecular weight of 296.03 g/mol.

Molecular Properties

Compound NameCID 162267009
PubChem CID162267009
Molecular FormulaC12H21BNOY-2
Molecular Weight296.03 g/mol
Exact Mass296.08
IUPAC Name—
SMILESC=C1CC[C@H](C=C[C@@H](O)CC)N1[CH2-].[2H][CH2-].[B].[Y]
InChIInChI=1S/C11H18NO.CH3.B.Y/c1-4-11(13)8-7-10-6-5-9(2)12(10)3;;;/h7-8,10-11,13H,2-6H2,1H3;1H3;;/q2*-1;;/t10-,11+;;;/m1.../s1/i;1D;;
InChIKeyILFRIPWNGFKPEZ-WDFRWWGESA-N
XLogP2.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.03
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162267009?
The IUPAC name of CID 162267009 (CID 162267009) is not available.
What is the SMILES notation for CID 162267009?
The canonical SMILES for CID 162267009 is C=C1CC[C@H](C=C[C@@H](O)CC)N1[CH2-].[2H][CH2-].[B].[Y].
What is the InChIKey of CID 162267009?
The InChIKey is ILFRIPWNGFKPEZ-WDFRWWGESA-N. The full InChI is InChI=1S/C11H18NO.CH3.B.Y/c1-4-11(13)8-7-10-6-5-9(2)12(10)3;;;/h7-8,10-11,13H,2-6H2,1H3;1H3;;/q2*-1;;/t10-,11+;;;/m1.../s1/i;1D;;.
What are the key properties of CID 162267009?
CID 162267009 has a molecular weight of 296.03 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162267009 is sourced from PubChem (CID 162267009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).