2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one

C20H24N2O3 — CID 134924354

IUPAC2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24N2O3/c1-19(2,3)16-11-14(12-17(18(16)23)20(4,5)6)21-13-7-9-15(10-8-13)22(24)25/h7-12H,1-6H3
InChIKeyKBIAADLSEVDTTH-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.20
Rot. Bonds2

About 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 134924354) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID134924354
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24N2O3/c1-19(2,3)16-11-14(12-17(18(16)23)20(4,5)6)21-13-7-9-15(10-8-13)22(24)25/h7-12H,1-6H3
InChIKeyKBIAADLSEVDTTH-UHFFFAOYSA-N
XLogP5.20
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.20
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013350
methyl-(4-nitrophenyl)diazene
CID 20760343
1-nitro-4-nitrosobenzene
CID 643547
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
CID 166063764
2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione
CID 135510190
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane
CID 124582986
(4-nitrophenyl)-phenyldiazene
CID 17222
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183
1,4-dinitrobenzene;nitrous acid
CID 174371180
1-methyl-N-(4-nitrophenyl)-2H-indol-3-imine
CID 132576850

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one (CID 134924354) is 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is KBIAADLSEVDTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-19(2,3)16-11-14(12-17(18(16)23)20(4,5)6)21-13-7-9-15(10-8-13)22(24)25/h7-12H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 340.42 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134924354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).