7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine

C14H13F3N4O4 — CID 166627636

IUPAC7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
SMILESCC1(COc2cc(C(F)(F)F)ccn2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H13F3N4O4/c1-13(3-5-20-7-10(21(22)23)19-12(20)25-13)8-24-11-6-9(2-4-18-11)14(15,16)17/h2,4,6-7H,3,5,8H2,1H3
InChIKeyMJGHRITVNMMXLS-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.83
Rot. Bonds4

About 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine

7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine (PubChem CID 166627636) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
PubChem CID166627636
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Name7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
SMILESCC1(COc2cc(C(F)(F)F)ccn2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H13F3N4O4/c1-13(3-5-20-7-10(21(22)23)19-12(20)25-13)8-24-11-6-9(2-4-18-11)14(15,16)17/h2,4,6-7H,3,5,8H2,1H3
InChIKeyMJGHRITVNMMXLS-UHFFFAOYSA-N
XLogP2.83
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The IUPAC name of 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine (CID 166627636) is 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine is CC1(COc2cc(C(F)(F)F)ccn2)CCn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The InChIKey is MJGHRITVNMMXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-13(3-5-20-7-10(21(22)23)19-12(20)25-13)8-24-11-6-9(2-4-18-11)14(15,16)17/h2,4,6-7H,3,5,8H2,1H3.
What are the key properties of 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine has a molecular weight of 358.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 166627636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).