2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one

C12H17NO3 — CID 13416007

IUPAC2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)([N+](=O)[O-])C=C(C(C)(C)C)C1=O
InChIInChI=1S/C12H17NO3/c1-8-6-12(5,13(15)16)7-9(10(8)14)11(2,3)4/h6-7H,1-5H3
InChIKeyOHNSEXODFYVCEY-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.52
Rot. Bonds1

About 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one

2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one (PubChem CID 13416007) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
PubChem CID13416007
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)([N+](=O)[O-])C=C(C(C)(C)C)C1=O
InChIInChI=1S/C12H17NO3/c1-8-6-12(5,13(15)16)7-9(10(8)14)11(2,3)4/h6-7H,1-5H3
InChIKeyOHNSEXODFYVCEY-UHFFFAOYSA-N
XLogP2.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one (CID 13416007) is 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one is CC1=CC(C)([N+](=O)[O-])C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is OHNSEXODFYVCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-12(5,13(15)16)7-9(10(8)14)11(2,3)4/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one has a molecular weight of 223.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13416007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).