2-methoxy-1,3,5-trinitrobenzene

C7H5N3O7 — CID 11817

IUPAC2-methoxy-1,3,5-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3
InChIKeyFMXDVBRYDYFVGS-UHFFFAOYSA-N
MW243.13 g/mol
LogP1.42
Rot. Bonds4

About 2-methoxy-1,3,5-trinitrobenzene

2-methoxy-1,3,5-trinitrobenzene (PubChem CID 11817) has the molecular formula C7H5N3O7 and a molecular weight of 243.13 g/mol. Its IUPAC name is 2-methoxy-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-methoxy-1,3,5-trinitrobenzene
PubChem CID11817
Molecular FormulaC7H5N3O7
Molecular Weight243.13 g/mol
Exact Mass243.01
IUPAC Name2-methoxy-1,3,5-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3
InChIKeyFMXDVBRYDYFVGS-UHFFFAOYSA-N
XLogP1.42
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 51.42
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'}

Analyze 2-methoxy-1,3,5-trinitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3,5-trinitrobenzene?
The IUPAC name of 2-methoxy-1,3,5-trinitrobenzene (CID 11817) is 2-methoxy-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-methoxy-1,3,5-trinitrobenzene?
The canonical SMILES for 2-methoxy-1,3,5-trinitrobenzene is COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1,3,5-trinitrobenzene?
The InChIKey is FMXDVBRYDYFVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3.
What are the key properties of 2-methoxy-1,3,5-trinitrobenzene?
2-methoxy-1,3,5-trinitrobenzene has a molecular weight of 243.13 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3,5-trinitrobenzene is sourced from PubChem (CID 11817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).