CID 173425218

C13H16N2NaO5 — CID 173425218

IUPAC—
SMILESCC(C)(C)OC(=O)c1ccc(C(=NO)C(=O)O)c(N)c1.[Na]
InChIInChI=1S/C13H16N2O5.Na/c1-13(2,3)20-12(18)7-4-5-8(9(14)6-7)10(15-19)11(16)17;/h4-6,19H,14H2,1-3H3,(H,16,17);
InChIKeyQDZWIVAONXPRSH-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.11
Rot. Bonds3

About CID 173425218

CID 173425218 (PubChem CID 173425218) has the molecular formula C13H16N2NaO5 and a molecular weight of 303.27 g/mol.

Molecular Properties

Compound NameCID 173425218
PubChem CID173425218
Molecular FormulaC13H16N2NaO5
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1ccc(C(=NO)C(=O)O)c(N)c1.[Na]
InChIInChI=1S/C13H16N2O5.Na/c1-13(2,3)20-12(18)7-4-5-8(9(14)6-7)10(15-19)11(16)17;/h4-6,19H,14H2,1-3H3,(H,16,17);
InChIKeyQDZWIVAONXPRSH-UHFFFAOYSA-N
XLogP1.11
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173425218?
The IUPAC name of CID 173425218 (CID 173425218) is not available.
What is the SMILES notation for CID 173425218?
The canonical SMILES for CID 173425218 is CC(C)(C)OC(=O)c1ccc(C(=NO)C(=O)O)c(N)c1.[Na].
What is the InChIKey of CID 173425218?
The InChIKey is QDZWIVAONXPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5.Na/c1-13(2,3)20-12(18)7-4-5-8(9(14)6-7)10(15-19)11(16)17;/h4-6,19H,14H2,1-3H3,(H,16,17);.
What are the key properties of CID 173425218?
CID 173425218 has a molecular weight of 303.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173425218 is sourced from PubChem (CID 173425218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).