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

C8H11NO2 — CID 69047521

IUPAC5,6-dimethyl-5-nitrocyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H11NO2/c1-7-5-3-4-6-8(7,2)9(10)11/h3-7H,1-2H3
InChIKeySEXCNTFBUWIAMT-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.78
Rot. Bonds1

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

5,6-dimethyl-5-nitrocyclohexa-1,3-diene (PubChem CID 69047521) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 5,6-dimethyl-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dimethyl-5-nitrocyclohexa-1,3-diene
PubChem CID69047521
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name5,6-dimethyl-5-nitrocyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H11NO2/c1-7-5-3-4-6-8(7,2)9(10)11/h3-7H,1-2H3
InChIKeySEXCNTFBUWIAMT-UHFFFAOYSA-N
XLogP1.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-dimethyl-5-nitrocyclohexa-1,3-diene (CID 69047521) is 5,6-dimethyl-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dimethyl-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dimethyl-5-nitrocyclohexa-1,3-diene is CC1C=CC=CC1(C)[N+](=O)[O-].
What is the InChIKey of 5,6-dimethyl-5-nitrocyclohexa-1,3-diene?
The InChIKey is SEXCNTFBUWIAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7-5-3-4-6-8(7,2)9(10)11/h3-7H,1-2H3.
What are the key properties of 5,6-dimethyl-5-nitrocyclohexa-1,3-diene?
5,6-dimethyl-5-nitrocyclohexa-1,3-diene has a molecular weight of 153.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 69047521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).