4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole

C12H12F3N3O2 — CID 148608855

IUPAC4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole
SMILESCc1cn(C2=CC(C(F)(F)F)=CC([N+](=O)[O-])C2C)cn1
InChIInChI=1S/C12H12F3N3O2/c1-7-5-17(6-16-7)10-3-9(12(13,14)15)4-11(8(10)2)18(19)20/h3-6,8,11H,1-2H3
InChIKeyNDYTWTULTIKAHZ-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.82
Rot. Bonds2

About 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole

4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole (PubChem CID 148608855) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole
PubChem CID148608855
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole
SMILESCc1cn(C2=CC(C(F)(F)F)=CC([N+](=O)[O-])C2C)cn1
InChIInChI=1S/C12H12F3N3O2/c1-7-5-17(6-16-7)10-3-9(12(13,14)15)4-11(8(10)2)18(19)20/h3-6,8,11H,1-2H3
InChIKeyNDYTWTULTIKAHZ-UHFFFAOYSA-N
XLogP2.82
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole?
The IUPAC name of 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole (CID 148608855) is 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole.
What is the SMILES notation for 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole?
The canonical SMILES for 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole is Cc1cn(C2=CC(C(F)(F)F)=CC([N+](=O)[O-])C2C)cn1.
What is the InChIKey of 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole?
The InChIKey is NDYTWTULTIKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-7-5-17(6-16-7)10-3-9(12(13,14)15)4-11(8(10)2)18(19)20/h3-6,8,11H,1-2H3.
What are the key properties of 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole?
4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole has a molecular weight of 287.24 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[6-methyl-5-nitro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]imidazole is sourced from PubChem (CID 148608855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).