CID 175079027

C9H10BO3 — CID 175079027

IUPAC—
SMILESCOc1c(C)cccc1C(=O)O.[B]
InChIInChI=1S/C9H10O3.B/c1-6-4-3-5-7(9(10)11)8(6)12-2;/h3-5H,1-2H3,(H,10,11);
InChIKeyVKYYJZPQWVSRCG-UHFFFAOYSA-N
MW176.99 g/mol
LogP1.32
Rot. Bonds2

About CID 175079027

CID 175079027 (PubChem CID 175079027) has the molecular formula C9H10BO3 and a molecular weight of 176.99 g/mol.

Molecular Properties

Compound NameCID 175079027
PubChem CID175079027
Molecular FormulaC9H10BO3
Molecular Weight176.99 g/mol
Exact Mass177.07
IUPAC Name—
SMILESCOc1c(C)cccc1C(=O)O.[B]
InChIInChI=1S/C9H10O3.B/c1-6-4-3-5-7(9(10)11)8(6)12-2;/h3-5H,1-2H3,(H,10,11);
InChIKeyVKYYJZPQWVSRCG-UHFFFAOYSA-N
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.99
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175079027?
The IUPAC name of CID 175079027 (CID 175079027) is not available.
What is the SMILES notation for CID 175079027?
The canonical SMILES for CID 175079027 is COc1c(C)cccc1C(=O)O.[B].
What is the InChIKey of CID 175079027?
The InChIKey is VKYYJZPQWVSRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.B/c1-6-4-3-5-7(9(10)11)8(6)12-2;/h3-5H,1-2H3,(H,10,11);.
What are the key properties of CID 175079027?
CID 175079027 has a molecular weight of 176.99 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175079027 is sourced from PubChem (CID 175079027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).