2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

C18H20N2O2 — CID 144710557

IUPAC2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCn2c3ccccc3n2C)=C(C)C1=O
InChIInChI=1S/C18H20N2O2/c1-11-12(2)18(22)14(13(3)17(11)21)9-10-20-16-8-6-5-7-15(16)19(20)4/h5-8H,9-10H2,1-4H3
InChIKeyNNMKDBLPVAYZJF-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.17
Rot. Bonds3

About 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 144710557) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID144710557
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCn2c3ccccc3n2C)=C(C)C1=O
InChIInChI=1S/C18H20N2O2/c1-11-12(2)18(22)14(13(3)17(11)21)9-10-20-16-8-6-5-7-15(16)19(20)4/h5-8H,9-10H2,1-4H3
InChIKeyNNMKDBLPVAYZJF-UHFFFAOYSA-N
XLogP3.17
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (CID 144710557) is 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCn2c3ccccc3n2C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NNMKDBLPVAYZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-11-12(2)18(22)14(13(3)17(11)21)9-10-20-16-8-6-5-7-15(16)19(20)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 296.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[2-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144710557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).