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

C20H18N2O2 — CID 100944018

IUPAC2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccccc1NC1=CC(=O)C(Nc2ccccc2C)=CC1=O
InChIInChI=1S/C20H18N2O2/c1-13-7-3-5-9-15(13)21-17-11-20(24)18(12-19(17)23)22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3
InChIKeyQJOYQAODZKIBDH-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.75
Rot. Bonds4

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

2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 100944018) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID100944018
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccccc1NC1=CC(=O)C(Nc2ccccc2C)=CC1=O
InChIInChI=1S/C20H18N2O2/c1-13-7-3-5-9-15(13)21-17-11-20(24)18(12-19(17)23)22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3
InChIKeyQJOYQAODZKIBDH-UHFFFAOYSA-N
XLogP3.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.75
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 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione (CID 100944018) is 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione is Cc1ccccc1NC1=CC(=O)C(Nc2ccccc2C)=CC1=O.
What is the InChIKey of 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QJOYQAODZKIBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-13-7-3-5-9-15(13)21-17-11-20(24)18(12-19(17)23)22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3.
What are the key properties of 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 100944018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).