CID 59870981

C11H16N2O3Y2-2 — CID 59870981

IUPAC—
SMILES[CH2-]C(C(=O)OC)N1[CH-]C=CC[C@H](NC)C1=O.[Y].[Y]
InChIInChI=1S/C11H16N2O3.2Y/c1-8(11(15)16-3)13-7-5-4-6-9(12-2)10(13)14;;/h4-5,7-9,12H,1,6H2,2-3H3;;/q-2;;/t8?,9-;;/m0../s1
InChIKeyGBIJYKPIQMCFFT-AHBBCRTASA-N
MW402.07 g/mol
LogP-0.10
Rot. Bonds3

About CID 59870981

CID 59870981 (PubChem CID 59870981) has the molecular formula C11H16N2O3Y2-2 and a molecular weight of 402.07 g/mol.

Molecular Properties

Compound NameCID 59870981
PubChem CID59870981
Molecular FormulaC11H16N2O3Y2-2
Molecular Weight402.07 g/mol
Exact Mass401.93
IUPAC Name—
SMILES[CH2-]C(C(=O)OC)N1[CH-]C=CC[C@H](NC)C1=O.[Y].[Y]
InChIInChI=1S/C11H16N2O3.2Y/c1-8(11(15)16-3)13-7-5-4-6-9(12-2)10(13)14;;/h4-5,7-9,12H,1,6H2,2-3H3;;/q-2;;/t8?,9-;;/m0../s1
InChIKeyGBIJYKPIQMCFFT-AHBBCRTASA-N
XLogP-0.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.07
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59870981?
The IUPAC name of CID 59870981 (CID 59870981) is not available.
What is the SMILES notation for CID 59870981?
The canonical SMILES for CID 59870981 is [CH2-]C(C(=O)OC)N1[CH-]C=CC[C@H](NC)C1=O.[Y].[Y].
What is the InChIKey of CID 59870981?
The InChIKey is GBIJYKPIQMCFFT-AHBBCRTASA-N. The full InChI is InChI=1S/C11H16N2O3.2Y/c1-8(11(15)16-3)13-7-5-4-6-9(12-2)10(13)14;;/h4-5,7-9,12H,1,6H2,2-3H3;;/q-2;;/t8?,9-;;/m0../s1.
What are the key properties of CID 59870981?
CID 59870981 has a molecular weight of 402.07 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59870981 is sourced from PubChem (CID 59870981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).