2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile

C20H30N2O — CID 12613130

IUPAC2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile
SMILESCCN(CC)C(C#N)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C20H30N2O/c1-9-22(10-2)17(13-21)14-11-15(19(3,4)5)18(23)16(12-14)20(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyOCRIQWXYAWLLIP-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.63
Rot. Bonds3

About 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile

2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile (PubChem CID 12613130) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile
PubChem CID12613130
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile
SMILESCCN(CC)C(C#N)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C20H30N2O/c1-9-22(10-2)17(13-21)14-11-15(19(3,4)5)18(23)16(12-14)20(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyOCRIQWXYAWLLIP-UHFFFAOYSA-N
XLogP4.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58611339
2,6-Ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58611395

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile?
The IUPAC name of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile (CID 12613130) is 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile?
The canonical SMILES for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile is CCN(CC)C(C#N)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile?
The InChIKey is OCRIQWXYAWLLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-9-22(10-2)17(13-21)14-11-15(19(3,4)5)18(23)16(12-14)20(6,7)8/h11-12H,9-10H2,1-8H3.
What are the key properties of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile?
2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile has a molecular weight of 314.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile is sourced from PubChem (CID 12613130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).