Monochrome Yellow 1 sodium salt

C13H9N3NaO5 — CID 135699794

IUPAC—
SMILESO=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O.[Na]
InChIInChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,17H,(H,18,19);/b15-14+;
InChIKeyMIUNFDBDKWAGRK-WPDLWGESSA-N
MW310.22 g/mol
LogP3.03
Rot. Bonds4

About Monochrome Yellow 1 sodium salt

Monochrome Yellow 1 sodium salt (PubChem CID 135699794) has the molecular formula C13H9N3NaO5 and a molecular weight of 310.22 g/mol.

Molecular Properties

Compound NameMonochrome Yellow 1 sodium salt
PubChem CID135699794
Molecular FormulaC13H9N3NaO5
Molecular Weight310.22 g/mol
Exact Mass310.04
IUPAC Name—
SMILESO=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O.[Na]
InChIInChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,17H,(H,18,19);/b15-14+;
InChIKeyMIUNFDBDKWAGRK-WPDLWGESSA-N
XLogP3.03
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 Monochrome Yellow 1 sodium salt?
The IUPAC name of Monochrome Yellow 1 sodium salt (CID 135699794) is not available.
What is the SMILES notation for Monochrome Yellow 1 sodium salt?
The canonical SMILES for Monochrome Yellow 1 sodium salt is O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O.[Na].
What is the InChIKey of Monochrome Yellow 1 sodium salt?
The InChIKey is MIUNFDBDKWAGRK-WPDLWGESSA-N. The full InChI is InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,17H,(H,18,19);/b15-14+;.
What are the key properties of Monochrome Yellow 1 sodium salt?
Monochrome Yellow 1 sodium salt has a molecular weight of 310.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Monochrome Yellow 1 sodium salt is sourced from PubChem (CID 135699794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).