3,5-dimethoxy-2,4,6-trinitrophenol

C16H14N6O18 — CID 87251966

IUPAC3,5-dimethoxy-2,4,6-trinitrophenol
SMILESCOc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(OC)c1[N+](=O)[O-].COc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(OC)c1[N+](=O)[O-]
InChIInChI=1S/2C8H7N3O9/c2*1-19-7-3(9(13)14)6(12)4(10(15)16)8(20-2)5(7)11(17)18/h2*12H,1-2H3
InChIKeySWLSZTBBRXOYMH-UHFFFAOYSA-N
MW578.31 g/mol
LogP2.27
Rot. Bonds10

About 3,5-dimethoxy-2,4,6-trinitrophenol

3,5-dimethoxy-2,4,6-trinitrophenol (PubChem CID 87251966) has the molecular formula C16H14N6O18 and a molecular weight of 578.31 g/mol. Its IUPAC name is 3,5-dimethoxy-2,4,6-trinitrophenol.

Molecular Properties

Compound Name3,5-dimethoxy-2,4,6-trinitrophenol
PubChem CID87251966
Molecular FormulaC16H14N6O18
Molecular Weight578.31 g/mol
Exact Mass578.04
IUPAC Name3,5-dimethoxy-2,4,6-trinitrophenol
SMILESCOc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(OC)c1[N+](=O)[O-].COc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(OC)c1[N+](=O)[O-]
InChIInChI=1S/2C8H7N3O9/c2*1-19-7-3(9(13)14)6(12)4(10(15)16)8(20-2)5(7)11(17)18/h2*12H,1-2H3
InChIKeySWLSZTBBRXOYMH-UHFFFAOYSA-N
XLogP2.27
TPSA336.22 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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

1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
CID 625283
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
CID 3919311
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
2,4-dimethoxy-6-(4-nitrophenoxy)benzene-1,3,5-triol
CID 166787691
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2,4,6-trinitrophenol?
The IUPAC name of 3,5-dimethoxy-2,4,6-trinitrophenol (CID 87251966) is 3,5-dimethoxy-2,4,6-trinitrophenol.
What is the SMILES notation for 3,5-dimethoxy-2,4,6-trinitrophenol?
The canonical SMILES for 3,5-dimethoxy-2,4,6-trinitrophenol is COc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(OC)c1[N+](=O)[O-].COc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(OC)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethoxy-2,4,6-trinitrophenol?
The InChIKey is SWLSZTBBRXOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N3O9/c2*1-19-7-3(9(13)14)6(12)4(10(15)16)8(20-2)5(7)11(17)18/h2*12H,1-2H3.
What are the key properties of 3,5-dimethoxy-2,4,6-trinitrophenol?
3,5-dimethoxy-2,4,6-trinitrophenol has a molecular weight of 578.31 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2,4,6-trinitrophenol is sourced from PubChem (CID 87251966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).