sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione

C6H4N2NaO4+ — CID 139594171

IUPACsodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
SMILESO=c1ccc(=NO)c(=O)c1=NO.[Na+]
InChIInChI=1S/C6H4N2O4.Na/c9-4-2-1-3(7-11)6(10)5(4)8-12;/h1-2,11-12H;/q;+1
InChIKeyAJIDYBCHZMTJDA-UHFFFAOYSA-N
MW191.10 g/mol
LogP-5.13
Rot. Bonds

About sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione

sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione (PubChem CID 139594171) has the molecular formula C6H4N2NaO4+ and a molecular weight of 191.10 g/mol. Its IUPAC name is sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Namesodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
PubChem CID139594171
Molecular FormulaC6H4N2NaO4+
Molecular Weight191.10 g/mol
Exact Mass191.01
IUPAC Namesodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
SMILESO=c1ccc(=NO)c(=O)c1=NO.[Na+]
InChIInChI=1S/C6H4N2O4.Na/c9-4-2-1-3(7-11)6(10)5(4)8-12;/h1-2,11-12H;/q;+1
InChIKeyAJIDYBCHZMTJDA-UHFFFAOYSA-N
XLogP-5.13
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.10
LogP ≤ 5-5.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
The IUPAC name of sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione (CID 139594171) is sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
The canonical SMILES for sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione is O=c1ccc(=NO)c(=O)c1=NO.[Na+].
What is the InChIKey of sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
The InChIKey is AJIDYBCHZMTJDA-UHFFFAOYSA-N. 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.
What are the key properties of sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione has a molecular weight of 191.10 g/mol, XLogP of -5.13, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 139594171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).