1,2,3-trimethoxy-4,5,6-trinitrobenzene

C9H9N3O9 — CID 15386969

IUPAC1,2,3-trimethoxy-4,5,6-trinitrobenzene
SMILESCOc1c(OC)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1OC
InChIInChI=1S/C9H9N3O9/c1-19-7-5(11(15)16)4(10(13)14)6(12(17)18)8(20-2)9(7)21-3/h1-3H3
InChIKeyVDOVEJGIPAXZHE-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.44
Rot. Bonds6

About 1,2,3-trimethoxy-4,5,6-trinitrobenzene

1,2,3-trimethoxy-4,5,6-trinitrobenzene (PubChem CID 15386969) has the molecular formula C9H9N3O9 and a molecular weight of 303.18 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4,5,6-trinitrobenzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4,5,6-trinitrobenzene
PubChem CID15386969
Molecular FormulaC9H9N3O9
Molecular Weight303.18 g/mol
Exact Mass303.03
IUPAC Name1,2,3-trimethoxy-4,5,6-trinitrobenzene
SMILESCOc1c(OC)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1OC
InChIInChI=1S/C9H9N3O9/c1-19-7-5(11(15)16)4(10(13)14)6(12(17)18)8(20-2)9(7)21-3/h1-3H3
InChIKeyVDOVEJGIPAXZHE-UHFFFAOYSA-N
XLogP1.44
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
CID 625283
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
CID 13070457
1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
CID 154085539
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
2-(3,5-dimethoxy-4-nitrophenoxy)-1,3,5-trimethoxy-4-nitrobenzene
CID 71371782

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4,5,6-trinitrobenzene?
The IUPAC name of 1,2,3-trimethoxy-4,5,6-trinitrobenzene (CID 15386969) is 1,2,3-trimethoxy-4,5,6-trinitrobenzene.
What is the SMILES notation for 1,2,3-trimethoxy-4,5,6-trinitrobenzene?
The canonical SMILES for 1,2,3-trimethoxy-4,5,6-trinitrobenzene is COc1c(OC)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1OC.
What is the InChIKey of 1,2,3-trimethoxy-4,5,6-trinitrobenzene?
The InChIKey is VDOVEJGIPAXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O9/c1-19-7-5(11(15)16)4(10(13)14)6(12(17)18)8(20-2)9(7)21-3/h1-3H3.
What are the key properties of 1,2,3-trimethoxy-4,5,6-trinitrobenzene?
1,2,3-trimethoxy-4,5,6-trinitrobenzene has a molecular weight of 303.18 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4,5,6-trinitrobenzene is sourced from PubChem (CID 15386969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).