2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione

C14H13NO2 — CID 1203041

IUPAC2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N(C)c2ccccc2)=CC1=O
InChIInChI=1S/C14H13NO2/c1-10-8-14(17)12(9-13(10)16)15(2)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyYFIOSLHWHJASRR-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.10
Rot. Bonds2

About 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione

2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 1203041) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID1203041
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N(C)c2ccccc2)=CC1=O
InChIInChI=1S/C14H13NO2/c1-10-8-14(17)12(9-13(10)16)15(2)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyYFIOSLHWHJASRR-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.10
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-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione (CID 1203041) is 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(N(C)c2ccccc2)=CC1=O.
What is the InChIKey of 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YFIOSLHWHJASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-8-14(17)12(9-13(10)16)15(2)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 227.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(N-methylanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 1203041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).