4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne

C8H4F3NO2 — CID 162571879

IUPAC4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
SMILESCc1c#cc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h4H,1H3
InChIKeyQEARSPZHBWTNLC-UHFFFAOYSA-N
MW203.12 g/mol
LogP2.52
Rot. Bonds1

About 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne

4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne (PubChem CID 162571879) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne.

Molecular Properties

Compound Name4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
PubChem CID162571879
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
SMILESCc1c#cc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h4H,1H3
InChIKeyQEARSPZHBWTNLC-UHFFFAOYSA-N
XLogP2.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 52.52
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 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne 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 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
The IUPAC name of 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne (CID 162571879) is 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne.
What is the SMILES notation for 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
The canonical SMILES for 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne is Cc1c#cc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
The InChIKey is QEARSPZHBWTNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h4H,1H3.
What are the key properties of 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne has a molecular weight of 203.12 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne is sourced from PubChem (CID 162571879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).