CID 53471058

C6H8N2NaO3 — CID 53471058

IUPAC—
SMILESCCC1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C6H8N2O3.Na/c1-2-3-4(9)7-6(11)8-5(3)10;/h3H,2H2,1H3,(H2,7,8,9,10,11);
InChIKeyKTPMGHNTCPQNLQ-UHFFFAOYSA-N
MW179.13 g/mol
LogP-1.00
Rot. Bonds1

About CID 53471058

CID 53471058 (PubChem CID 53471058) has the molecular formula C6H8N2NaO3 and a molecular weight of 179.13 g/mol.

Molecular Properties

Compound NameCID 53471058
PubChem CID53471058
Molecular FormulaC6H8N2NaO3
Molecular Weight179.13 g/mol
Exact Mass179.04
IUPAC Name—
SMILESCCC1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C6H8N2O3.Na/c1-2-3-4(9)7-6(11)8-5(3)10;/h3H,2H2,1H3,(H2,7,8,9,10,11);
InChIKeyKTPMGHNTCPQNLQ-UHFFFAOYSA-N
XLogP-1.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-1.00
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 53471058?
The IUPAC name of CID 53471058 (CID 53471058) is not available.
What is the SMILES notation for CID 53471058?
The canonical SMILES for CID 53471058 is CCC1C(=O)NC(=O)NC1=O.[Na].
What is the InChIKey of CID 53471058?
The InChIKey is KTPMGHNTCPQNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3.Na/c1-2-3-4(9)7-6(11)8-5(3)10;/h3H,2H2,1H3,(H2,7,8,9,10,11);.
What are the key properties of CID 53471058?
CID 53471058 has a molecular weight of 179.13 g/mol, XLogP of -1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53471058 is sourced from PubChem (CID 53471058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).