2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C24H31NO5 — CID 160975170

IUPAC2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C(C)=C(C)C1=O.CC1=C(C)C(=O)C2(C)OC2(C)C1=O.[2H]C(C)(C)C#N
InChIInChI=1S/C10H12O3.C10H12O2.C4H7N/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11;1-5-6(2)10(12)8(4)7(3)9(5)11;1-4(2)3-5/h1-4H3;1-4H3;4H,1-2H3/i;;4D
InChIKeySYTOHIGRYSYMCD-SHKFFRSUSA-N
MW414.52 g/mol
LogP4.00
Rot. Bonds

About 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 160975170) has the molecular formula C24H31NO5 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID160975170
Molecular FormulaC24H31NO5
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C(C)=C(C)C1=O.CC1=C(C)C(=O)C2(C)OC2(C)C1=O.[2H]C(C)(C)C#N
InChIInChI=1S/C10H12O3.C10H12O2.C4H7N/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11;1-5-6(2)10(12)8(4)7(3)9(5)11;1-4(2)3-5/h1-4H3;1-4H3;4H,1-2H3/i;;4D
InChIKeySYTOHIGRYSYMCD-SHKFFRSUSA-N
XLogP4.00
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 143772016

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 160975170) is 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C)C(=O)C(C)=C(C)C1=O.CC1=C(C)C(=O)C2(C)OC2(C)C1=O.[2H]C(C)(C)C#N.
What is the InChIKey of 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is SYTOHIGRYSYMCD-SHKFFRSUSA-N. The full InChI is InChI=1S/C10H12O3.C10H12O2.C4H7N/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11;1-5-6(2)10(12)8(4)7(3)9(5)11;1-4(2)3-5/h1-4H3;1-4H3;4H,1-2H3/i;;4D.
What are the key properties of 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 414.52 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 160975170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).