2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one

C9H11NO3 — CID 12613885

IUPAC2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)([N+](=O)[O-])C=C(C)C1=O
InChIInChI=1S/C9H11NO3/c1-6-4-9(3,10(12)13)5-7(2)8(6)11/h4-5H,1-3H3
InChIKeyGIJJCRSSEPOOBR-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.50
Rot. Bonds1

About 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one

2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one (PubChem CID 12613885) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one
PubChem CID12613885
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)([N+](=O)[O-])C=C(C)C1=O
InChIInChI=1S/C9H11NO3/c1-6-4-9(3,10(12)13)5-7(2)8(6)11/h4-5H,1-3H3
InChIKeyGIJJCRSSEPOOBR-UHFFFAOYSA-N
XLogP1.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.50
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 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one (CID 12613885) is 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one is CC1=CC(C)([N+](=O)[O-])C=C(C)C1=O.
What is the InChIKey of 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is GIJJCRSSEPOOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-4-9(3,10(12)13)5-7(2)8(6)11/h4-5H,1-3H3.
What are the key properties of 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one?
2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one has a molecular weight of 181.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12613885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).