2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene

C14H8N6O14 — CID 14927168

IUPAC2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(OC)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H8N6O14/c1-33-13-7(17(25)26)3-5(15(21)22)9(11(13)19(29)30)10-6(16(23)24)4-8(18(27)28)14(34-2)12(10)20(31)32/h3-4H,1-2H3
InChIKeyQMSQXUAZXSTGKO-UHFFFAOYSA-N
MW484.25 g/mol
LogP2.82
Rot. Bonds9

About 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene

2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene (PubChem CID 14927168) has the molecular formula C14H8N6O14 and a molecular weight of 484.25 g/mol. Its IUPAC name is 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
PubChem CID14927168
Molecular FormulaC14H8N6O14
Molecular Weight484.25 g/mol
Exact Mass484.01
IUPAC Name2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(OC)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H8N6O14/c1-33-13-7(17(25)26)3-5(15(21)22)9(11(13)19(29)30)10-6(16(23)24)4-8(18(27)28)14(34-2)12(10)20(31)32/h3-4H,1-2H3
InChIKeyQMSQXUAZXSTGKO-UHFFFAOYSA-N
XLogP2.82
TPSA277.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene?
The IUPAC name of 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene (CID 14927168) is 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene?
The canonical SMILES for 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene is COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(OC)c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene?
The InChIKey is QMSQXUAZXSTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O14/c1-33-13-7(17(25)26)3-5(15(21)22)9(11(13)19(29)30)10-6(16(23)24)4-8(18(27)28)14(34-2)12(10)20(31)32/h3-4H,1-2H3.
What are the key properties of 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene?
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene has a molecular weight of 484.25 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene is sourced from PubChem (CID 14927168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).