3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one

C8H9NO3 — CID 14046897

IUPAC3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-6-5-7(10)3-4-8(6,2)9(11)12/h3-5H,1-2H3
InChIKeyAMSVZWXPJZDCEQ-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.11
Rot. Bonds1

About 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one

3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one (PubChem CID 14046897) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
PubChem CID14046897
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-6-5-7(10)3-4-8(6,2)9(11)12/h3-5H,1-2H3
InChIKeyAMSVZWXPJZDCEQ-UHFFFAOYSA-N
XLogP1.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.11
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 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one (CID 14046897) is 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(C)[N+](=O)[O-].
What is the InChIKey of 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is AMSVZWXPJZDCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-6-5-7(10)3-4-8(6,2)9(11)12/h3-5H,1-2H3.
What are the key properties of 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one?
3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one has a molecular weight of 167.16 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14046897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).