CID 54190033

C9H9BO3 — CID 54190033

IUPAC—
SMILES[B]Oc1ccc(OC2CO2)cc1C
InChIInChI=1S/C9H9BO3/c1-6-4-7(12-9-5-11-9)2-3-8(6)13-10/h2-4,9H,5H2,1H3
InChIKeyRNVXFWYWVNFDRK-UHFFFAOYSA-N
MW175.98 g/mol
LogP1.19
Rot. Bonds3

About CID 54190033

CID 54190033 (PubChem CID 54190033) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol.

Molecular Properties

Compound NameCID 54190033
PubChem CID54190033
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[B]Oc1ccc(OC2CO2)cc1C
InChIInChI=1S/C9H9BO3/c1-6-4-7(12-9-5-11-9)2-3-8(6)13-10/h2-4,9H,5H2,1H3
InChIKeyRNVXFWYWVNFDRK-UHFFFAOYSA-N
XLogP1.19
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 54190033?
The IUPAC name of CID 54190033 (CID 54190033) is not available.
What is the SMILES notation for CID 54190033?
The canonical SMILES for CID 54190033 is [B]Oc1ccc(OC2CO2)cc1C.
What is the InChIKey of CID 54190033?
The InChIKey is RNVXFWYWVNFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c1-6-4-7(12-9-5-11-9)2-3-8(6)13-10/h2-4,9H,5H2,1H3.
What are the key properties of CID 54190033?
CID 54190033 has a molecular weight of 175.98 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54190033 is sourced from PubChem (CID 54190033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).