CID 164960414

C9H14N2NaO3 — CID 164960414

IUPAC—
SMILESCC(C)CCC1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C9H14N2O3.Na/c1-5(2)3-4-6-7(12)10-9(14)11-8(6)13;/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14);
InChIKeyBTKXVFRLQBNHEN-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.02
Rot. Bonds3

About CID 164960414

CID 164960414 (PubChem CID 164960414) has the molecular formula C9H14N2NaO3 and a molecular weight of 221.21 g/mol.

Molecular Properties

Compound NameCID 164960414
PubChem CID164960414
Molecular FormulaC9H14N2NaO3
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name—
SMILESCC(C)CCC1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C9H14N2O3.Na/c1-5(2)3-4-6-7(12)10-9(14)11-8(6)13;/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14);
InChIKeyBTKXVFRLQBNHEN-UHFFFAOYSA-N
XLogP0.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 164960414?
The IUPAC name of CID 164960414 (CID 164960414) is not available.
What is the SMILES notation for CID 164960414?
The canonical SMILES for CID 164960414 is CC(C)CCC1C(=O)NC(=O)NC1=O.[Na].
What is the InChIKey of CID 164960414?
The InChIKey is BTKXVFRLQBNHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3.Na/c1-5(2)3-4-6-7(12)10-9(14)11-8(6)13;/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14);.
What are the key properties of CID 164960414?
CID 164960414 has a molecular weight of 221.21 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164960414 is sourced from PubChem (CID 164960414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).