2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene

C8H5F3N2O5 — CID 2804078

IUPAC2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N2O5/c1-18-7-5(12(14)15)2-4(8(9,10)11)3-6(7)13(16)17/h2-3H,1H3
InChIKeyOGCSDXHNTBFFGT-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.53
Rot. Bonds3

About 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene

2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 2804078) has the molecular formula C8H5F3N2O5 and a molecular weight of 266.13 g/mol. Its IUPAC name is 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID2804078
Molecular FormulaC8H5F3N2O5
Molecular Weight266.13 g/mol
Exact Mass266.02
IUPAC Name2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N2O5/c1-18-7-5(12(14)15)2-4(8(9,10)11)3-6(7)13(16)17/h2-3H,1H3
InChIKeyOGCSDXHNTBFFGT-UHFFFAOYSA-N
XLogP2.53
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene (CID 2804078) is 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene is COc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is OGCSDXHNTBFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O5/c1-18-7-5(12(14)15)2-4(8(9,10)11)3-6(7)13(16)17/h2-3H,1H3.
What are the key properties of 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene?
2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 266.13 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 2804078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).