CID 89359117

C9H9BO3 — CID 89359117

IUPAC—
SMILES[B]c1ccc(CC(=O)OC)cc1O
InChIInChI=1S/C9H9BO3/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,11H,5H2,1H3
InChIKeyBSJTZZDSMYENIT-UHFFFAOYSA-N
MW175.98 g/mol
LogP-0.10
Rot. Bonds2

About CID 89359117

CID 89359117 (PubChem CID 89359117) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol.

Molecular Properties

Compound NameCID 89359117
PubChem CID89359117
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[B]c1ccc(CC(=O)OC)cc1O
InChIInChI=1S/C9H9BO3/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,11H,5H2,1H3
InChIKeyBSJTZZDSMYENIT-UHFFFAOYSA-N
XLogP-0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 89359117 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
CID 160505417
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
[4-(2-methoxy-2-oxoethyl)-2-methylphenyl]iodanium
CID 142822061
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318

Frequently Asked Questions

What is the IUPAC name of CID 89359117?
The IUPAC name of CID 89359117 (CID 89359117) is not available.
What is the SMILES notation for CID 89359117?
The canonical SMILES for CID 89359117 is [B]c1ccc(CC(=O)OC)cc1O.
What is the InChIKey of CID 89359117?
The InChIKey is BSJTZZDSMYENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,11H,5H2,1H3.
What are the key properties of CID 89359117?
CID 89359117 has a molecular weight of 175.98 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89359117 is sourced from PubChem (CID 89359117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).