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

C6H4N2O4 — CID 135485325

IUPAC2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
SMILESO=c1ccc(=NO)c(=O)c1=NO
InChIInChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,11-12H
InChIKeyGRFONTIAJGGAHL-UHFFFAOYSA-N
MW168.11 g/mol
LogP-2.14
Rot. Bonds

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

2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione (PubChem CID 135485325) has the molecular formula C6H4N2O4 and a molecular weight of 168.11 g/mol. Its IUPAC name is 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
PubChem CID135485325
Molecular FormulaC6H4N2O4
Molecular Weight168.11 g/mol
Exact Mass168.02
IUPAC Name2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
SMILESO=c1ccc(=NO)c(=O)c1=NO
InChIInChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,11-12H
InChIKeyGRFONTIAJGGAHL-UHFFFAOYSA-N
XLogP-2.14
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 5-2.14
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 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
The IUPAC name of 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione (CID 135485325) is 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione is O=c1ccc(=NO)c(=O)c1=NO.
What is the InChIKey of 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
The InChIKey is GRFONTIAJGGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,11-12H.
What are the key properties of 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione?
2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione has a molecular weight of 168.11 g/mol, XLogP of -2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 135485325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).