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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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).