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

C8H4F3NO2 — CID 162577983

IUPAC1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
SMILESCc1c#cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H4F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h4H,1H3
InChIKeyQTCRPTBWECBJRK-UHFFFAOYSA-N
MW203.12 g/mol
LogP2.52
Rot. Bonds1

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

1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne (PubChem CID 162577983) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne.

Molecular Properties

Compound Name1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
PubChem CID162577983
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
SMILESCc1c#cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H4F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h4H,1H3
InChIKeyQTCRPTBWECBJRK-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'}

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Related Compounds

4-methyl-1-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne
CID 162571879
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130766616
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
The IUPAC name of 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne (CID 162577983) is 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne.
What is the SMILES notation for 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
The canonical SMILES for 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne is Cc1c#cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
The InChIKey is QTCRPTBWECBJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h4H,1H3.
What are the key properties of 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne?
1-methyl-4-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 1-methyl-4-nitro-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne is sourced from PubChem (CID 162577983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).