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

C12H17NO3 — CID 13291681

IUPAC4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC([N+](=O)[O-])(C(C)(C)C)C=C(C)C1=O
InChIInChI=1S/C12H17NO3/c1-8-6-12(13(15)16,11(3,4)5)7-9(2)10(8)14/h6-7H,1-5H3
InChIKeyLSUVUZBBPLKWQD-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.52
Rot. Bonds1

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

4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one (PubChem CID 13291681) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
PubChem CID13291681
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC([N+](=O)[O-])(C(C)(C)C)C=C(C)C1=O
InChIInChI=1S/C12H17NO3/c1-8-6-12(13(15)16,11(3,4)5)7-9(2)10(8)14/h6-7H,1-5H3
InChIKeyLSUVUZBBPLKWQD-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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Related Compounds

2,6-Di-tert-butyl-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
CID 235031
4-Nitro-2,4,6-tri-t-butyl-2,5-cyclohexadienone
CID 12192165
2,4,6-Trimethyl-4-nitrocyclohexa-2,5-dien-1-one
CID 12613885
4-Nitro-2,4,5-tri-t-butyl-2,5-cyclohexadienone
CID 129805362
3,4,5-Trimethyl-4-nitro-2,5-cyclohexadien-1-one
CID 12346652
2,3,4,5-Tetramethyl-4-nitrocyclohexa-2,5-dien-1-one
CID 12346656
2-Tert-butyl-4,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
CID 13416007
3,4-Dimethyl-4-nitrocyclohexa-2,5-dien-1-one
CID 14046897
2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one
CID 44614067

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one (CID 13291681) is 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one is CC1=CC([N+](=O)[O-])(C(C)(C)C)C=C(C)C1=O.
What is the InChIKey of 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is LSUVUZBBPLKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-12(13(15)16,11(3,4)5)7-9(2)10(8)14/h6-7H,1-5H3.
What are the key properties of 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
4-tert-butyl-2,6-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 4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).