CID 6331201

C12H9NNaO4 — CID 6331201

IUPAC—
SMILESCC(=O)C1C(=O)C(=O)N(c2ccccc2)C1=O.[Na]
InChIInChI=1S/C12H9NO4.Na/c1-7(14)9-10(15)12(17)13(11(9)16)8-5-3-2-4-6-8;/h2-6,9H,1H3;
InChIKeyCMLXFOZLJNGUBP-UHFFFAOYSA-N
MW254.20 g/mol
LogP-0.05
Rot. Bonds2

About CID 6331201

CID 6331201 (PubChem CID 6331201) has the molecular formula C12H9NNaO4 and a molecular weight of 254.20 g/mol.

Molecular Properties

Compound NameCID 6331201
PubChem CID6331201
Molecular FormulaC12H9NNaO4
Molecular Weight254.20 g/mol
Exact Mass254.04
IUPAC Name—
SMILESCC(=O)C1C(=O)C(=O)N(c2ccccc2)C1=O.[Na]
InChIInChI=1S/C12H9NO4.Na/c1-7(14)9-10(15)12(17)13(11(9)16)8-5-3-2-4-6-8;/h2-6,9H,1H3;
InChIKeyCMLXFOZLJNGUBP-UHFFFAOYSA-N
XLogP-0.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 6331201?
The IUPAC name of CID 6331201 (CID 6331201) is not available.
What is the SMILES notation for CID 6331201?
The canonical SMILES for CID 6331201 is CC(=O)C1C(=O)C(=O)N(c2ccccc2)C1=O.[Na].
What is the InChIKey of CID 6331201?
The InChIKey is CMLXFOZLJNGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4.Na/c1-7(14)9-10(15)12(17)13(11(9)16)8-5-3-2-4-6-8;/h2-6,9H,1H3;.
What are the key properties of CID 6331201?
CID 6331201 has a molecular weight of 254.20 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331201 is sourced from PubChem (CID 6331201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).