CID 135887837

C11H9N3NaO2 — CID 135887837

IUPAC—
SMILESOc1ccc(/N=N/c2ccccn2)c(O)c1.[Na]
InChIInChI=1S/C11H9N3O2.Na/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;/h1-7,15-16H;/b14-13+;
InChIKeyQDGUWDDMUHEMCR-IERUDJENSA-N
MW238.20 g/mol
LogP2.53
Rot. Bonds2

About CID 135887837

CID 135887837 (PubChem CID 135887837) has the molecular formula C11H9N3NaO2 and a molecular weight of 238.20 g/mol.

Molecular Properties

Compound NameCID 135887837
PubChem CID135887837
Molecular FormulaC11H9N3NaO2
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name—
SMILESOc1ccc(/N=N/c2ccccn2)c(O)c1.[Na]
InChIInChI=1S/C11H9N3O2.Na/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;/h1-7,15-16H;/b14-13+;
InChIKeyQDGUWDDMUHEMCR-IERUDJENSA-N
XLogP2.53
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135887837?
The IUPAC name of CID 135887837 (CID 135887837) is not available.
What is the SMILES notation for CID 135887837?
The canonical SMILES for CID 135887837 is Oc1ccc(/N=N/c2ccccn2)c(O)c1.[Na].
What is the InChIKey of CID 135887837?
The InChIKey is QDGUWDDMUHEMCR-IERUDJENSA-N. The full InChI is InChI=1S/C11H9N3O2.Na/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;/h1-7,15-16H;/b14-13+;.
What are the key properties of CID 135887837?
CID 135887837 has a molecular weight of 238.20 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135887837 is sourced from PubChem (CID 135887837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).