CID 67472598

C8H12BO2 — CID 67472598

IUPAC—
SMILESCC1[B]C(C)C2C(=O)OCC12
InChIInChI=1S/C8H12BO2/c1-4-6-3-11-8(10)7(6)5(2)9-4/h4-7H,3H2,1-2H3
InChIKeyOTERHEQPGZJDAI-UHFFFAOYSA-N
MW150.99 g/mol
LogP1.11
Rot. Bonds

About CID 67472598

CID 67472598 (PubChem CID 67472598) has the molecular formula C8H12BO2 and a molecular weight of 150.99 g/mol.

Molecular Properties

Compound NameCID 67472598
PubChem CID67472598
Molecular FormulaC8H12BO2
Molecular Weight150.99 g/mol
Exact Mass151.09
IUPAC Name—
SMILESCC1[B]C(C)C2C(=O)OCC12
InChIInChI=1S/C8H12BO2/c1-4-6-3-11-8(10)7(6)5(2)9-4/h4-7H,3H2,1-2H3
InChIKeyOTERHEQPGZJDAI-UHFFFAOYSA-N
XLogP1.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.99
LogP ≤ 51.11
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 67472598?
The IUPAC name of CID 67472598 (CID 67472598) is not available.
What is the SMILES notation for CID 67472598?
The canonical SMILES for CID 67472598 is CC1[B]C(C)C2C(=O)OCC12.
What is the InChIKey of CID 67472598?
The InChIKey is OTERHEQPGZJDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BO2/c1-4-6-3-11-8(10)7(6)5(2)9-4/h4-7H,3H2,1-2H3.
What are the key properties of CID 67472598?
CID 67472598 has a molecular weight of 150.99 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67472598 is sourced from PubChem (CID 67472598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).