CID 171820116

C10H16BO2 — CID 171820116

IUPAC—
SMILESCC.COc1cccc([B]O)c1C
InChIInChI=1S/C8H10BO2.C2H6/c1-6-7(9-10)4-3-5-8(6)11-2;1-2/h3-5,10H,1-2H3;1-2H3
InChIKeyAHNQALMFFBHSOL-UHFFFAOYSA-N
MW179.05 g/mol
LogP1.27
Rot. Bonds2

About CID 171820116

CID 171820116 (PubChem CID 171820116) has the molecular formula C10H16BO2 and a molecular weight of 179.05 g/mol.

Molecular Properties

Compound NameCID 171820116
PubChem CID171820116
Molecular FormulaC10H16BO2
Molecular Weight179.05 g/mol
Exact Mass179.12
IUPAC Name—
SMILESCC.COc1cccc([B]O)c1C
InChIInChI=1S/C8H10BO2.C2H6/c1-6-7(9-10)4-3-5-8(6)11-2;1-2/h3-5,10H,1-2H3;1-2H3
InChIKeyAHNQALMFFBHSOL-UHFFFAOYSA-N
XLogP1.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 171820116?
The IUPAC name of CID 171820116 (CID 171820116) is not available.
What is the SMILES notation for CID 171820116?
The canonical SMILES for CID 171820116 is CC.COc1cccc([B]O)c1C.
What is the InChIKey of CID 171820116?
The InChIKey is AHNQALMFFBHSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BO2.C2H6/c1-6-7(9-10)4-3-5-8(6)11-2;1-2/h3-5,10H,1-2H3;1-2H3.
What are the key properties of CID 171820116?
CID 171820116 has a molecular weight of 179.05 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171820116 is sourced from PubChem (CID 171820116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).