2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine

C15H17F3N2O4 — CID 134548070

IUPAC2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine
SMILESC/C=C(OC(F)(F)F)\C(COc1cccnc1C)=C(/CC)[N+](=O)[O-]
InChIInChI=1S/C15H17F3N2O4/c1-4-12(20(21)22)11(13(5-2)24-15(16,17)18)9-23-14-7-6-8-19-10(14)3/h5-8H,4,9H2,1-3H3/b12-11+,13-5+
InChIKeyWHALKSGIUQSANM-KBDPURJKSA-N
MW346.31 g/mol
LogP4.15
Rot. Bonds7

About 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine

2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine (PubChem CID 134548070) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine.

Molecular Properties

Compound Name2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine
PubChem CID134548070
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine
SMILESC/C=C(OC(F)(F)F)\C(COc1cccnc1C)=C(/CC)[N+](=O)[O-]
InChIInChI=1S/C15H17F3N2O4/c1-4-12(20(21)22)11(13(5-2)24-15(16,17)18)9-23-14-7-6-8-19-10(14)3/h5-8H,4,9H2,1-3H3/b12-11+,13-5+
InChIKeyWHALKSGIUQSANM-KBDPURJKSA-N
XLogP4.15
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine?
The IUPAC name of 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine (CID 134548070) is 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine.
What is the SMILES notation for 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine?
The canonical SMILES for 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine is C/C=C(OC(F)(F)F)\C(COc1cccnc1C)=C(/CC)[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine?
The InChIKey is WHALKSGIUQSANM-KBDPURJKSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-4-12(20(21)22)11(13(5-2)24-15(16,17)18)9-23-14-7-6-8-19-10(14)3/h5-8H,4,9H2,1-3H3/b12-11+,13-5+.
What are the key properties of 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine?
2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine has a molecular weight of 346.31 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine is sourced from PubChem (CID 134548070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).