CID 176898284

C5H6InO3 — CID 176898284

IUPAC—
SMILESC=CC(=[In])CC(=O)OO
InChIInChI=1S/C5H6O3.In/c1-2-3-4-5(6)8-7;/h2,7H,1,4H2;
InChIKeyORUHCMVCPVBQLV-UHFFFAOYSA-N
MW228.92 g/mol
LogP-0.08
Rot. Bonds3

About CID 176898284

CID 176898284 (PubChem CID 176898284) has the molecular formula C5H6InO3 and a molecular weight of 228.92 g/mol.

Molecular Properties

Compound NameCID 176898284
PubChem CID176898284
Molecular FormulaC5H6InO3
Molecular Weight228.92 g/mol
Exact Mass228.94
IUPAC Name—
SMILESC=CC(=[In])CC(=O)OO
InChIInChI=1S/C5H6O3.In/c1-2-3-4-5(6)8-7;/h2,7H,1,4H2;
InChIKeyORUHCMVCPVBQLV-UHFFFAOYSA-N
XLogP-0.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.92
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176898284?
The IUPAC name of CID 176898284 (CID 176898284) is not available.
What is the SMILES notation for CID 176898284?
The canonical SMILES for CID 176898284 is C=CC(=[In])CC(=O)OO.
What is the InChIKey of CID 176898284?
The InChIKey is ORUHCMVCPVBQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.In/c1-2-3-4-5(6)8-7;/h2,7H,1,4H2;.
What are the key properties of CID 176898284?
CID 176898284 has a molecular weight of 228.92 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176898284 is sourced from PubChem (CID 176898284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).