CID 58730962

C11H16NO3Rb — CID 58730962

IUPAC—
SMILESCOC(=O)C1C(=O)CC2C[CH-]CC1N2C.[Rb+]
InChIInChI=1S/C11H16NO3.Rb/c1-12-7-4-3-5-8(12)10(9(13)6-7)11(14)15-2;/h3,7-8,10H,4-6H2,1-2H3;/q-1;+1
InChIKeyUIEKIELRYWQYBU-UHFFFAOYSA-N
MW295.72 g/mol
LogP-2.58
Rot. Bonds1

About CID 58730962

CID 58730962 (PubChem CID 58730962) has the molecular formula C11H16NO3Rb and a molecular weight of 295.72 g/mol.

Molecular Properties

Compound NameCID 58730962
PubChem CID58730962
Molecular FormulaC11H16NO3Rb
Molecular Weight295.72 g/mol
Exact Mass295.02
IUPAC Name—
SMILESCOC(=O)C1C(=O)CC2C[CH-]CC1N2C.[Rb+]
InChIInChI=1S/C11H16NO3.Rb/c1-12-7-4-3-5-8(12)10(9(13)6-7)11(14)15-2;/h3,7-8,10H,4-6H2,1-2H3;/q-1;+1
InChIKeyUIEKIELRYWQYBU-UHFFFAOYSA-N
XLogP-2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58730962?
The IUPAC name of CID 58730962 (CID 58730962) is not available.
What is the SMILES notation for CID 58730962?
The canonical SMILES for CID 58730962 is COC(=O)C1C(=O)CC2C[CH-]CC1N2C.[Rb+].
What is the InChIKey of CID 58730962?
The InChIKey is UIEKIELRYWQYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO3.Rb/c1-12-7-4-3-5-8(12)10(9(13)6-7)11(14)15-2;/h3,7-8,10H,4-6H2,1-2H3;/q-1;+1.
What are the key properties of CID 58730962?
CID 58730962 has a molecular weight of 295.72 g/mol, XLogP of -2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58730962 is sourced from PubChem (CID 58730962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).