CID 59898287

C12H17B — CID 59898287

IUPAC—
SMILES[2H]Cc1c(C)cc(C)c(C[B])c1CC
InChIInChI=1S/C12H17B/c1-5-11-10(4)8(2)6-9(3)12(11)7-13/h6H,5,7H2,1-4H3/i4D
InChIKeyZWKCOBIPUFWZSS-QYKNYGDISA-N
MW173.09 g/mol
LogP2.84
Rot. Bonds3

About CID 59898287

CID 59898287 (PubChem CID 59898287) has the molecular formula C12H17B and a molecular weight of 173.09 g/mol.

Molecular Properties

Compound NameCID 59898287
PubChem CID59898287
Molecular FormulaC12H17B
Molecular Weight173.09 g/mol
Exact Mass173.15
IUPAC Name—
SMILES[2H]Cc1c(C)cc(C)c(C[B])c1CC
InChIInChI=1S/C12H17B/c1-5-11-10(4)8(2)6-9(3)12(11)7-13/h6H,5,7H2,1-4H3/i4D
InChIKeyZWKCOBIPUFWZSS-QYKNYGDISA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 59898287?
The IUPAC name of CID 59898287 (CID 59898287) is not available.
What is the SMILES notation for CID 59898287?
The canonical SMILES for CID 59898287 is [2H]Cc1c(C)cc(C)c(C[B])c1CC.
What is the InChIKey of CID 59898287?
The InChIKey is ZWKCOBIPUFWZSS-QYKNYGDISA-N. The full InChI is InChI=1S/C12H17B/c1-5-11-10(4)8(2)6-9(3)12(11)7-13/h6H,5,7H2,1-4H3/i4D.
What are the key properties of CID 59898287?
CID 59898287 has a molecular weight of 173.09 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59898287 is sourced from PubChem (CID 59898287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).