CID 139238708

C13H12N2O6Pd — CID 139238708

IUPAC—
SMILESCN1[C]N(C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C5H8N2.2C4H2O3.Pd/c1-6-3-4-7(2)5-6;2*5-3-1-2-4(6)7-3;/h3-4H,1-2H3;2*1-2H;
InChIKeyNNQRKMCCFNCXOK-UHFFFAOYSA-N
MW398.67 g/mol
LogP-0.42
Rot. Bonds

About CID 139238708

CID 139238708 (PubChem CID 139238708) has the molecular formula C13H12N2O6Pd and a molecular weight of 398.67 g/mol.

Molecular Properties

Compound NameCID 139238708
PubChem CID139238708
Molecular FormulaC13H12N2O6Pd
Molecular Weight398.67 g/mol
Exact Mass397.97
IUPAC Name—
SMILESCN1[C]N(C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C5H8N2.2C4H2O3.Pd/c1-6-3-4-7(2)5-6;2*5-3-1-2-4(6)7-3;/h3-4H,1-2H3;2*1-2H;
InChIKeyNNQRKMCCFNCXOK-UHFFFAOYSA-N
XLogP-0.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.67
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139238708?
The IUPAC name of CID 139238708 (CID 139238708) is not available.
What is the SMILES notation for CID 139238708?
The canonical SMILES for CID 139238708 is CN1[C]N(C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd].
What is the InChIKey of CID 139238708?
The InChIKey is NNQRKMCCFNCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.2C4H2O3.Pd/c1-6-3-4-7(2)5-6;2*5-3-1-2-4(6)7-3;/h3-4H,1-2H3;2*1-2H;.
What are the key properties of CID 139238708?
CID 139238708 has a molecular weight of 398.67 g/mol, XLogP of -0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139238708 is sourced from PubChem (CID 139238708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).