CID 69134570

C4H5ClN2NaO3 — CID 69134570

IUPAC—
SMILESCl.O=C1CC(=O)NC(=O)N1.[Na]
InChIInChI=1S/C4H4N2O3.ClH.Na/c7-2-1-3(8)6-4(9)5-2;;/h1H2,(H2,5,6,7,8,9);1H;
InChIKeyRCFHIRKHOLAAFY-UHFFFAOYSA-N
MW187.54 g/mol
LogP-1.22
Rot. Bonds

About CID 69134570

CID 69134570 (PubChem CID 69134570) has the molecular formula C4H5ClN2NaO3 and a molecular weight of 187.54 g/mol.

Molecular Properties

Compound NameCID 69134570
PubChem CID69134570
Molecular FormulaC4H5ClN2NaO3
Molecular Weight187.54 g/mol
Exact Mass186.99
IUPAC Name—
SMILESCl.O=C1CC(=O)NC(=O)N1.[Na]
InChIInChI=1S/C4H4N2O3.ClH.Na/c7-2-1-3(8)6-4(9)5-2;;/h1H2,(H2,5,6,7,8,9);1H;
InChIKeyRCFHIRKHOLAAFY-UHFFFAOYSA-N
XLogP-1.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.54
LogP ≤ 5-1.22
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 69134570?
The IUPAC name of CID 69134570 (CID 69134570) is not available.
What is the SMILES notation for CID 69134570?
The canonical SMILES for CID 69134570 is Cl.O=C1CC(=O)NC(=O)N1.[Na].
What is the InChIKey of CID 69134570?
The InChIKey is RCFHIRKHOLAAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3.ClH.Na/c7-2-1-3(8)6-4(9)5-2;;/h1H2,(H2,5,6,7,8,9);1H;.
What are the key properties of CID 69134570?
CID 69134570 has a molecular weight of 187.54 g/mol, XLogP of -1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69134570 is sourced from PubChem (CID 69134570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).