CID 70268544

C9H14BO2 — CID 70268544

IUPAC—
SMILESCC1(C)[C@H]2CC3O[B]OC3[C@@H]1C2
InChIInChI=1S/C9H14BO2/c1-9(2)5-3-6(9)8-7(4-5)11-10-12-8/h5-8H,3-4H2,1-2H3/t5-,6+,7?,8?/m1/s1
InChIKeyRNPFECFETOTNLG-NYOFMCRDSA-N
MW165.02 g/mol
LogP1.37
Rot. Bonds

About CID 70268544

CID 70268544 (PubChem CID 70268544) has the molecular formula C9H14BO2 and a molecular weight of 165.02 g/mol.

Molecular Properties

Compound NameCID 70268544
PubChem CID70268544
Molecular FormulaC9H14BO2
Molecular Weight165.02 g/mol
Exact Mass165.11
IUPAC Name—
SMILESCC1(C)[C@H]2CC3O[B]OC3[C@@H]1C2
InChIInChI=1S/C9H14BO2/c1-9(2)5-3-6(9)8-7(4-5)11-10-12-8/h5-8H,3-4H2,1-2H3/t5-,6+,7?,8?/m1/s1
InChIKeyRNPFECFETOTNLG-NYOFMCRDSA-N
XLogP1.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70268544?
The IUPAC name of CID 70268544 (CID 70268544) is not available.
What is the SMILES notation for CID 70268544?
The canonical SMILES for CID 70268544 is CC1(C)[C@H]2CC3O[B]OC3[C@@H]1C2.
What is the InChIKey of CID 70268544?
The InChIKey is RNPFECFETOTNLG-NYOFMCRDSA-N. The full InChI is InChI=1S/C9H14BO2/c1-9(2)5-3-6(9)8-7(4-5)11-10-12-8/h5-8H,3-4H2,1-2H3/t5-,6+,7?,8?/m1/s1.
What are the key properties of CID 70268544?
CID 70268544 has a molecular weight of 165.02 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70268544 is sourced from PubChem (CID 70268544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).