CID 156725475

C13H17BO2 — CID 156725475

IUPAC—
SMILESCC.[B]Cc1cc2cc(CO)cc(C)c2o1
InChIInChI=1S/C11H11BO2.C2H6/c1-7-2-8(6-13)3-9-4-10(5-12)14-11(7)9;1-2/h2-4,13H,5-6H2,1H3;1-2H3
InChIKeyBNVXKZXPESLRMT-UHFFFAOYSA-N
MW216.09 g/mol
LogP2.93
Rot. Bonds2

About CID 156725475

CID 156725475 (PubChem CID 156725475) has the molecular formula C13H17BO2 and a molecular weight of 216.09 g/mol.

Molecular Properties

Compound NameCID 156725475
PubChem CID156725475
Molecular FormulaC13H17BO2
Molecular Weight216.09 g/mol
Exact Mass216.13
IUPAC Name—
SMILESCC.[B]Cc1cc2cc(CO)cc(C)c2o1
InChIInChI=1S/C11H11BO2.C2H6/c1-7-2-8(6-13)3-9-4-10(5-12)14-11(7)9;1-2/h2-4,13H,5-6H2,1H3;1-2H3
InChIKeyBNVXKZXPESLRMT-UHFFFAOYSA-N
XLogP2.93
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 52.93
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 156725475?
The IUPAC name of CID 156725475 (CID 156725475) is not available.
What is the SMILES notation for CID 156725475?
The canonical SMILES for CID 156725475 is CC.[B]Cc1cc2cc(CO)cc(C)c2o1.
What is the InChIKey of CID 156725475?
The InChIKey is BNVXKZXPESLRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO2.C2H6/c1-7-2-8(6-13)3-9-4-10(5-12)14-11(7)9;1-2/h2-4,13H,5-6H2,1H3;1-2H3.
What are the key properties of CID 156725475?
CID 156725475 has a molecular weight of 216.09 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156725475 is sourced from PubChem (CID 156725475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).