2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione

C8H10N2O2 — CID 70387146

IUPAC2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=C(NC)C(=O)C=CC1=O
InChIInChI=1S/C8H10N2O2/c1-9-7-5(11)3-4-6(12)8(7)10-2/h3-4,9-10H,1-2H3
InChIKeyONLTUHSPUVJIJI-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.66
Rot. Bonds2

About 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione

2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70387146) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID70387146
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=C(NC)C(=O)C=CC1=O
InChIInChI=1S/C8H10N2O2/c1-9-7-5(11)3-4-6(12)8(7)10-2/h3-4,9-10H,1-2H3
InChIKeyONLTUHSPUVJIJI-UHFFFAOYSA-N
XLogP-0.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione (CID 70387146) is 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione is CNC1=C(NC)C(=O)C=CC1=O.
What is the InChIKey of 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ONLTUHSPUVJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-9-7-5(11)3-4-6(12)8(7)10-2/h3-4,9-10H,1-2H3.
What are the key properties of 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 166.18 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70387146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).