CID 153335953

C9H12B2O — CID 153335953

IUPAC—
SMILES[B]C([B])(CO)C1C2(CC2)C12CC2
InChIInChI=1S/C9H12B2O/c10-9(11,5-12)6-7(1-2-7)8(6)3-4-8/h6,12H,1-5H2
InChIKeyMXXJVRBMKRPUNR-UHFFFAOYSA-N
MW157.82 g/mol
LogP0.62
Rot. Bonds2

About CID 153335953

CID 153335953 (PubChem CID 153335953) has the molecular formula C9H12B2O and a molecular weight of 157.82 g/mol.

Molecular Properties

Compound NameCID 153335953
PubChem CID153335953
Molecular FormulaC9H12B2O
Molecular Weight157.82 g/mol
Exact Mass158.11
IUPAC Name—
SMILES[B]C([B])(CO)C1C2(CC2)C12CC2
InChIInChI=1S/C9H12B2O/c10-9(11,5-12)6-7(1-2-7)8(6)3-4-8/h6,12H,1-5H2
InChIKeyMXXJVRBMKRPUNR-UHFFFAOYSA-N
XLogP0.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.82
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 153335953?
The IUPAC name of CID 153335953 (CID 153335953) is not available.
What is the SMILES notation for CID 153335953?
The canonical SMILES for CID 153335953 is [B]C([B])(CO)C1C2(CC2)C12CC2.
What is the InChIKey of CID 153335953?
The InChIKey is MXXJVRBMKRPUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12B2O/c10-9(11,5-12)6-7(1-2-7)8(6)3-4-8/h6,12H,1-5H2.
What are the key properties of CID 153335953?
CID 153335953 has a molecular weight of 157.82 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153335953 is sourced from PubChem (CID 153335953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).