CID 68829952

C9H8N2NaO5 — CID 68829952

IUPAC—
SMILESNC(=O)Nc1cc(C(=O)O)ccc1C(=O)O.[Na]
InChIInChI=1S/C9H8N2O5.Na/c10-9(16)11-6-3-4(7(12)13)1-2-5(6)8(14)15;/h1-3H,(H,12,13)(H,14,15)(H3,10,11,16);
InChIKeyUNIUWDMDEAWCGT-UHFFFAOYSA-N
MW247.16 g/mol
LogP0.19
Rot. Bonds3

About CID 68829952

CID 68829952 (PubChem CID 68829952) has the molecular formula C9H8N2NaO5 and a molecular weight of 247.16 g/mol.

Molecular Properties

Compound NameCID 68829952
PubChem CID68829952
Molecular FormulaC9H8N2NaO5
Molecular Weight247.16 g/mol
Exact Mass247.03
IUPAC Name—
SMILESNC(=O)Nc1cc(C(=O)O)ccc1C(=O)O.[Na]
InChIInChI=1S/C9H8N2O5.Na/c10-9(16)11-6-3-4(7(12)13)1-2-5(6)8(14)15;/h1-3H,(H,12,13)(H,14,15)(H3,10,11,16);
InChIKeyUNIUWDMDEAWCGT-UHFFFAOYSA-N
XLogP0.19
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 68829952?
The IUPAC name of CID 68829952 (CID 68829952) is not available.
What is the SMILES notation for CID 68829952?
The canonical SMILES for CID 68829952 is NC(=O)Nc1cc(C(=O)O)ccc1C(=O)O.[Na].
What is the InChIKey of CID 68829952?
The InChIKey is UNIUWDMDEAWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5.Na/c10-9(16)11-6-3-4(7(12)13)1-2-5(6)8(14)15;/h1-3H,(H,12,13)(H,14,15)(H3,10,11,16);.
What are the key properties of CID 68829952?
CID 68829952 has a molecular weight of 247.16 g/mol, XLogP of 0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68829952 is sourced from PubChem (CID 68829952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).