CID 89339575

C9H9BO2 — CID 89339575

IUPAC—
SMILES[B]c1cc(C)cc(CC(=O)O)c1
InChIInChI=1S/C9H9BO2/c1-6-2-7(5-9(11)12)4-8(10)3-6/h2-4H,5H2,1H3,(H,11,12)
InChIKeyIXJATNIQQDNKNG-UHFFFAOYSA-N
MW159.98 g/mol
LogP0.42
Rot. Bonds2

About CID 89339575

CID 89339575 (PubChem CID 89339575) has the molecular formula C9H9BO2 and a molecular weight of 159.98 g/mol.

Molecular Properties

Compound NameCID 89339575
PubChem CID89339575
Molecular FormulaC9H9BO2
Molecular Weight159.98 g/mol
Exact Mass160.07
IUPAC Name—
SMILES[B]c1cc(C)cc(CC(=O)O)c1
InChIInChI=1S/C9H9BO2/c1-6-2-7(5-9(11)12)4-8(10)3-6/h2-4H,5H2,1H3,(H,11,12)
InChIKeyIXJATNIQQDNKNG-UHFFFAOYSA-N
XLogP0.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 50.42
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 89339575?
The IUPAC name of CID 89339575 (CID 89339575) is not available.
What is the SMILES notation for CID 89339575?
The canonical SMILES for CID 89339575 is [B]c1cc(C)cc(CC(=O)O)c1.
What is the InChIKey of CID 89339575?
The InChIKey is IXJATNIQQDNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO2/c1-6-2-7(5-9(11)12)4-8(10)3-6/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of CID 89339575?
CID 89339575 has a molecular weight of 159.98 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89339575 is sourced from PubChem (CID 89339575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).