5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene

C10H15NO2 — CID 139840069

IUPAC5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
SMILESCC1(C)C=CC=C([N+](=O)[O-])C1(C)C
InChIInChI=1S/C10H15NO2/c1-9(2)7-5-6-8(11(12)13)10(9,3)4/h5-7H,1-4H3
InChIKeyYRLVCJWFVGOGKX-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.77
Rot. Bonds1

About 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene

5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene (PubChem CID 139840069) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
PubChem CID139840069
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
SMILESCC1(C)C=CC=C([N+](=O)[O-])C1(C)C
InChIInChI=1S/C10H15NO2/c1-9(2)7-5-6-8(11(12)13)10(9,3)4/h5-7H,1-4H3
InChIKeyYRLVCJWFVGOGKX-UHFFFAOYSA-N
XLogP2.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene (CID 139840069) is 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene is CC1(C)C=CC=C([N+](=O)[O-])C1(C)C.
What is the InChIKey of 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene?
The InChIKey is YRLVCJWFVGOGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-9(2)7-5-6-8(11(12)13)10(9,3)4/h5-7H,1-4H3.
What are the key properties of 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene?
5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene has a molecular weight of 181.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 139840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).