4,5-dimethyl-4-nitrocyclohexene

C8H13NO2 — CID 163844382

IUPAC4,5-dimethyl-4-nitrocyclohexene
SMILESCC1CC=CCC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H13NO2/c1-7-5-3-4-6-8(7,2)9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKeyOOVKQUGTYQAHCD-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.01
Rot. Bonds1

About 4,5-dimethyl-4-nitrocyclohexene

4,5-dimethyl-4-nitrocyclohexene (PubChem CID 163844382) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4,5-dimethyl-4-nitrocyclohexene.

Molecular Properties

Compound Name4,5-dimethyl-4-nitrocyclohexene
PubChem CID163844382
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4,5-dimethyl-4-nitrocyclohexene
SMILESCC1CC=CCC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H13NO2/c1-7-5-3-4-6-8(7,2)9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKeyOOVKQUGTYQAHCD-UHFFFAOYSA-N
XLogP2.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4,5-dimethyl-4-nitrocyclohexene?
The IUPAC name of 4,5-dimethyl-4-nitrocyclohexene (CID 163844382) is 4,5-dimethyl-4-nitrocyclohexene.
What is the SMILES notation for 4,5-dimethyl-4-nitrocyclohexene?
The canonical SMILES for 4,5-dimethyl-4-nitrocyclohexene is CC1CC=CCC1(C)[N+](=O)[O-].
What is the InChIKey of 4,5-dimethyl-4-nitrocyclohexene?
The InChIKey is OOVKQUGTYQAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7-5-3-4-6-8(7,2)9(10)11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4,5-dimethyl-4-nitrocyclohexene?
4,5-dimethyl-4-nitrocyclohexene has a molecular weight of 155.20 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4-nitrocyclohexene is sourced from PubChem (CID 163844382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).