CID 162200967

C13H28B3N2O2 — CID 162200967

IUPAC—
SMILESC.[B]N(C)COC(=C)CC.[B][B]N(C)COC(=C)CC
InChIInChI=1S/C6H12B2NO.C6H12BNO.CH4/c1-4-6(2)10-5-9(3)8-7;1-4-6(2)9-5-8(3)7;/h2,4-5H2,1,3H3;2,4-5H2,1,3H3;1H4
InChIKeyUFWCCTVZSUHTIF-UHFFFAOYSA-N
MW276.81 g/mol
LogP2.05
Rot. Bonds9

About CID 162200967

CID 162200967 (PubChem CID 162200967) has the molecular formula C13H28B3N2O2 and a molecular weight of 276.81 g/mol.

Molecular Properties

Compound NameCID 162200967
PubChem CID162200967
Molecular FormulaC13H28B3N2O2
Molecular Weight276.81 g/mol
Exact Mass277.24
IUPAC Name—
SMILESC.[B]N(C)COC(=C)CC.[B][B]N(C)COC(=C)CC
InChIInChI=1S/C6H12B2NO.C6H12BNO.CH4/c1-4-6(2)10-5-9(3)8-7;1-4-6(2)9-5-8(3)7;/h2,4-5H2,1,3H3;2,4-5H2,1,3H3;1H4
InChIKeyUFWCCTVZSUHTIF-UHFFFAOYSA-N
XLogP2.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162200967?
The IUPAC name of CID 162200967 (CID 162200967) is not available.
What is the SMILES notation for CID 162200967?
The canonical SMILES for CID 162200967 is C.[B]N(C)COC(=C)CC.[B][B]N(C)COC(=C)CC.
What is the InChIKey of CID 162200967?
The InChIKey is UFWCCTVZSUHTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12B2NO.C6H12BNO.CH4/c1-4-6(2)10-5-9(3)8-7;1-4-6(2)9-5-8(3)7;/h2,4-5H2,1,3H3;2,4-5H2,1,3H3;1H4.
What are the key properties of CID 162200967?
CID 162200967 has a molecular weight of 276.81 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162200967 is sourced from PubChem (CID 162200967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).