2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione

C14H13NO2 — CID 788122

IUPAC2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(NC2=CC(=O)C=CC2=O)c(C)c1
InChIInChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)15-13-8-11(16)4-6-14(13)17/h3-8,15H,1-2H3
InChIKeyVHLAZFFYAJDNQZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.31
Rot. Bonds2

About 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione

2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 788122) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID788122
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(NC2=CC(=O)C=CC2=O)c(C)c1
InChIInChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)15-13-8-11(16)4-6-14(13)17/h3-8,15H,1-2H3
InChIKeyVHLAZFFYAJDNQZ-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione (CID 788122) is 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione is Cc1ccc(NC2=CC(=O)C=CC2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VHLAZFFYAJDNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)15-13-8-11(16)4-6-14(13)17/h3-8,15H,1-2H3.
What are the key properties of 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione?
2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 227.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 788122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).