sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione

C6H3N2NaO4 — CID 23695348

IUPACsodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione
SMILESO=c1cc/c(=N/O)c(=O)/c1=N/[O-].[Na+]
InChIInChI=1S/C6H4N2O4.Na/c9-4-2-1-3(7-11)6(10)5(4)8-12;/h1-2,11-12H;/q;+1/p-1/b7-3-,8-5+;
InChIKeyAJIDYBCHZMTJDA-JPLGHBAPSA-M
MW190.09 g/mol
LogP-5.03
Rot. Bonds

About sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione

sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione (PubChem CID 23695348) has the molecular formula C6H3N2NaO4 and a molecular weight of 190.09 g/mol. Its IUPAC name is sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Namesodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione
PubChem CID23695348
Molecular FormulaC6H3N2NaO4
Molecular Weight190.09 g/mol
Exact Mass190.00
IUPAC Namesodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione
SMILESO=c1cc/c(=N/O)c(=O)/c1=N/[O-].[Na+]
InChIInChI=1S/C6H4N2O4.Na/c9-4-2-1-3(7-11)6(10)5(4)8-12;/h1-2,11-12H;/q;+1/p-1/b7-3-,8-5+;
InChIKeyAJIDYBCHZMTJDA-JPLGHBAPSA-M
XLogP-5.03
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 5-5.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione?
The IUPAC name of sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione (CID 23695348) is sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione.
What is the SMILES notation for sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione?
The canonical SMILES for sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione is O=c1cc/c(=N/O)c(=O)/c1=N/[O-].[Na+].
What is the InChIKey of sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione?
The InChIKey is AJIDYBCHZMTJDA-JPLGHBAPSA-M. The full InChI is InChI=1S/C6H4N2O4.Na/c9-4-2-1-3(7-11)6(10)5(4)8-12;/h1-2,11-12H;/q;+1/p-1/b7-3-,8-5+;.
What are the key properties of sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione?
sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione has a molecular weight of 190.09 g/mol, XLogP of -5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E,6Z)-6-hydroxyimino-2-oxidoiminocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 23695348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).