3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran

C12H8F3NO3 — CID 66810496

IUPAC3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran
SMILESC=C1COC(c2ccc(F)c(F)c2F)=C([N+](=O)[O-])C1
InChIInChI=1S/C12H8F3NO3/c1-6-4-9(16(17)18)12(19-5-6)7-2-3-8(13)11(15)10(7)14/h2-3H,1,4-5H2
InChIKeyWYAKFSZPABKLRV-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.03
Rot. Bonds2

About 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran

3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran (PubChem CID 66810496) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran.

Molecular Properties

Compound Name3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran
PubChem CID66810496
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran
SMILESC=C1COC(c2ccc(F)c(F)c2F)=C([N+](=O)[O-])C1
InChIInChI=1S/C12H8F3NO3/c1-6-4-9(16(17)18)12(19-5-6)7-2-3-8(13)11(15)10(7)14/h2-3H,1,4-5H2
InChIKeyWYAKFSZPABKLRV-UHFFFAOYSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran?
The IUPAC name of 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran (CID 66810496) is 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran.
What is the SMILES notation for 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran?
The canonical SMILES for 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran is C=C1COC(c2ccc(F)c(F)c2F)=C([N+](=O)[O-])C1.
What is the InChIKey of 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran?
The InChIKey is WYAKFSZPABKLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-6-4-9(16(17)18)12(19-5-6)7-2-3-8(13)11(15)10(7)14/h2-3H,1,4-5H2.
What are the key properties of 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran?
3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran has a molecular weight of 271.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-nitro-6-(2,3,4-trifluorophenyl)-4H-pyran is sourced from PubChem (CID 66810496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).