(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C8H8Cl3NO3 — CID 102331023

IUPAC(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@]12C=C[C@H](O1)[C@@H](C(Cl)(Cl)Cl)[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C8H8Cl3NO3/c1-7-3-2-4(15-7)5(8(9,10)11)6(7)12(13)14/h2-6H,1H3/t4-,5+,6-,7+/m0/s1
InChIKeyAGJZFKDZDSXPGX-BNHYGAARSA-N
MW272.52 g/mol
LogP2.35
Rot. Bonds1

About (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 102331023) has the molecular formula C8H8Cl3NO3 and a molecular weight of 272.52 g/mol. Its IUPAC name is (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID102331023
Molecular FormulaC8H8Cl3NO3
Molecular Weight272.52 g/mol
Exact Mass270.96
IUPAC Name(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@]12C=C[C@H](O1)[C@@H](C(Cl)(Cl)Cl)[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C8H8Cl3NO3/c1-7-3-2-4(15-7)5(8(9,10)11)6(7)12(13)14/h2-6H,1H3/t4-,5+,6-,7+/m0/s1
InChIKeyAGJZFKDZDSXPGX-BNHYGAARSA-N
XLogP2.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 102331023) is (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is C[C@]12C=C[C@H](O1)[C@@H](C(Cl)(Cl)Cl)[C@@H]2[N+](=O)[O-].
What is the InChIKey of (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AGJZFKDZDSXPGX-BNHYGAARSA-N. The full InChI is InChI=1S/C8H8Cl3NO3/c1-7-3-2-4(15-7)5(8(9,10)11)6(7)12(13)14/h2-6H,1H3/t4-,5+,6-,7+/m0/s1.
What are the key properties of (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 272.52 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102331023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).