CID 67541617

C9H10N2O4Si — CID 67541617

IUPAC—
SMILESO=C1CNC(=O)N1.Oc1ccccc1O.[Si]
InChIInChI=1S/C6H6O2.C3H4N2O2.Si/c7-5-3-1-2-4-6(5)8;6-2-1-4-3(7)5-2;/h1-4,7-8H;1H2,(H2,4,5,6,7);
InChIKeyUJLCDBGWOZDAMP-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.46
Rot. Bonds

About CID 67541617

CID 67541617 (PubChem CID 67541617) has the molecular formula C9H10N2O4Si and a molecular weight of 238.27 g/mol.

Molecular Properties

Compound NameCID 67541617
PubChem CID67541617
Molecular FormulaC9H10N2O4Si
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name—
SMILESO=C1CNC(=O)N1.Oc1ccccc1O.[Si]
InChIInChI=1S/C6H6O2.C3H4N2O2.Si/c7-5-3-1-2-4-6(5)8;6-2-1-4-3(7)5-2;/h1-4,7-8H;1H2,(H2,4,5,6,7);
InChIKeyUJLCDBGWOZDAMP-UHFFFAOYSA-N
XLogP-0.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 67541617?
The IUPAC name of CID 67541617 (CID 67541617) is not available.
What is the SMILES notation for CID 67541617?
The canonical SMILES for CID 67541617 is O=C1CNC(=O)N1.Oc1ccccc1O.[Si].
What is the InChIKey of CID 67541617?
The InChIKey is UJLCDBGWOZDAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C3H4N2O2.Si/c7-5-3-1-2-4-6(5)8;6-2-1-4-3(7)5-2;/h1-4,7-8H;1H2,(H2,4,5,6,7);.
What are the key properties of CID 67541617?
CID 67541617 has a molecular weight of 238.27 g/mol, XLogP of -0.46, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67541617 is sourced from PubChem (CID 67541617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).