(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate

C12H12F3N3O3 — CID 70916079

IUPAC(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate
SMILESC/N=C(\C=C(/C)C(F)(F)F)Oc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H12F3N3O3/c1-7(12(13,14)15)6-11(16-3)21-10-5-4-9(18(19)20)8(2)17-10/h4-6H,1-3H3/b7-6+,16-11+
InChIKeyMTVJYWBMOJQSOQ-NHTOTWMQSA-N
MW303.24 g/mol
LogP3.21
Rot. Bonds3

About (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate

(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate (PubChem CID 70916079) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate.

Molecular Properties

Compound Name(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate
PubChem CID70916079
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate
SMILESC/N=C(\C=C(/C)C(F)(F)F)Oc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H12F3N3O3/c1-7(12(13,14)15)6-11(16-3)21-10-5-4-9(18(19)20)8(2)17-10/h4-6H,1-3H3/b7-6+,16-11+
InChIKeyMTVJYWBMOJQSOQ-NHTOTWMQSA-N
XLogP3.21
TPSA77.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate 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 (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate?
The IUPAC name of (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate (CID 70916079) is (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate.
What is the SMILES notation for (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate?
The canonical SMILES for (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate is C/N=C(\C=C(/C)C(F)(F)F)Oc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate?
The InChIKey is MTVJYWBMOJQSOQ-NHTOTWMQSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-7(12(13,14)15)6-11(16-3)21-10-5-4-9(18(19)20)8(2)17-10/h4-6H,1-3H3/b7-6+,16-11+.
What are the key properties of (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate?
(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate has a molecular weight of 303.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate is sourced from PubChem (CID 70916079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).