2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione

C9H11NO2 — CID 13470406

IUPAC2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N(C)C)=CC1=O
InChIInChI=1S/C9H11NO2/c1-6-4-9(12)7(10(2)3)5-8(6)11/h4-5H,1-3H3
InChIKeyAAVNVUPBJVQBOU-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.53
Rot. Bonds1

About 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione

2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 13470406) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID13470406
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N(C)C)=CC1=O
InChIInChI=1S/C9H11NO2/c1-6-4-9(12)7(10(2)3)5-8(6)11/h4-5H,1-3H3
InChIKeyAAVNVUPBJVQBOU-UHFFFAOYSA-N
XLogP0.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 13470406) is 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(N(C)C)=CC1=O.
What is the InChIKey of 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AAVNVUPBJVQBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-4-9(12)7(10(2)3)5-8(6)11/h4-5H,1-3H3.
What are the key properties of 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 165.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13470406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).