CID 159016368

C14H23BNaO2 — CID 159016368

IUPAC—
SMILESO=C1CC2(CCC2)C1.OC1CC2(CCC2)C1.[B].[H-].[Na+]
InChIInChI=1S/C7H12O.C7H10O.B.Na.H/c2*8-6-4-7(5-6)2-1-3-7;;;/h6,8H,1-5H2;1-5H2;;;/q;;;+1;-1
InChIKeyIXVBDEGGUGCHGE-UHFFFAOYSA-N
MW257.14 g/mol
LogP-0.43
Rot. Bonds

About CID 159016368

CID 159016368 (PubChem CID 159016368) has the molecular formula C14H23BNaO2 and a molecular weight of 257.14 g/mol.

Molecular Properties

Compound NameCID 159016368
PubChem CID159016368
Molecular FormulaC14H23BNaO2
Molecular Weight257.14 g/mol
Exact Mass257.17
IUPAC Name—
SMILESO=C1CC2(CCC2)C1.OC1CC2(CCC2)C1.[B].[H-].[Na+]
InChIInChI=1S/C7H12O.C7H10O.B.Na.H/c2*8-6-4-7(5-6)2-1-3-7;;;/h6,8H,1-5H2;1-5H2;;;/q;;;+1;-1
InChIKeyIXVBDEGGUGCHGE-UHFFFAOYSA-N
XLogP-0.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dispiro[3.1.36.14]decan-8-one
CID 155821290
8-hydroxy-6-azaspiro[3.5]nonan-2-one;hydrochloride
CID 170901669
spiro[3.5]nonane-2,7-dione
CID 130028978
7-hydroxy-8-methyl-8-azaspiro[4.5]decan-9-one
CID 54537516
6-iminospiro[3.5]nonan-8-one
CID 123876538
7-oxaspiro[3.5]nonan-2-one
CID 67451909
spiro[4.6]undecan-10-one
CID 15638085
6-azaspiro[3.5]nonan-2-ol
CID 154733338
2-bromospiro[3.3]heptan-6-ol
CID 155390894
spiro[4.5]decane-2,3-diol
CID 12530979
oxalic acid;spiro[4.5]decan-3-one
CID 162309193
8-aminospiro[3.5]nonan-2-ol;hydrochloride
CID 170914723

Frequently Asked Questions

What is the IUPAC name of CID 159016368?
The IUPAC name of CID 159016368 (CID 159016368) is not available.
What is the SMILES notation for CID 159016368?
The canonical SMILES for CID 159016368 is O=C1CC2(CCC2)C1.OC1CC2(CCC2)C1.[B].[H-].[Na+].
What is the InChIKey of CID 159016368?
The InChIKey is IXVBDEGGUGCHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C7H10O.B.Na.H/c2*8-6-4-7(5-6)2-1-3-7;;;/h6,8H,1-5H2;1-5H2;;;/q;;;+1;-1.
What are the key properties of CID 159016368?
CID 159016368 has a molecular weight of 257.14 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159016368 is sourced from PubChem (CID 159016368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).