CID 88968558

C11H20BN — CID 88968558

IUPAC—
SMILES[H]/N=C(/C=C(\C)C(C)(C)C)C([B])(C)C
InChIInChI=1S/C11H20BN/c1-8(10(2,3)4)7-9(13)11(5,6)12/h7,13H,1-6H3/b8-7+,13-9-
InChIKeyHXHOEBHOWVQWTI-UFVXJIOISA-N
MW177.10 g/mol
LogP3.37
Rot. Bonds2

About CID 88968558

CID 88968558 (PubChem CID 88968558) has the molecular formula C11H20BN and a molecular weight of 177.10 g/mol.

Molecular Properties

Compound NameCID 88968558
PubChem CID88968558
Molecular FormulaC11H20BN
Molecular Weight177.10 g/mol
Exact Mass177.17
IUPAC Name—
SMILES[H]/N=C(/C=C(\C)C(C)(C)C)C([B])(C)C
InChIInChI=1S/C11H20BN/c1-8(10(2,3)4)7-9(13)11(5,6)12/h7,13H,1-6H3/b8-7+,13-9-
InChIKeyHXHOEBHOWVQWTI-UFVXJIOISA-N
XLogP3.37
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.10
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 88968558?
The IUPAC name of CID 88968558 (CID 88968558) is not available.
What is the SMILES notation for CID 88968558?
The canonical SMILES for CID 88968558 is [H]/N=C(/C=C(\C)C(C)(C)C)C([B])(C)C.
What is the InChIKey of CID 88968558?
The InChIKey is HXHOEBHOWVQWTI-UFVXJIOISA-N. The full InChI is InChI=1S/C11H20BN/c1-8(10(2,3)4)7-9(13)11(5,6)12/h7,13H,1-6H3/b8-7+,13-9-.
What are the key properties of CID 88968558?
CID 88968558 has a molecular weight of 177.10 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88968558 is sourced from PubChem (CID 88968558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).