5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene

C17H18N2O6 — CID 59045966

IUPAC5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
SMILESCc1cc(OCOc2cc(C)c([N+](=O)[O-])c(C)c2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-10-5-14(6-11(2)16(10)18(20)21)24-9-25-15-7-12(3)17(19(22)23)13(4)8-15/h5-8H,9H2,1-4H3
InChIKeyZKSDEMMJYBGLFI-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.15
Rot. Bonds6

About 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene

5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene (PubChem CID 59045966) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
PubChem CID59045966
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
SMILESCc1cc(OCOc2cc(C)c([N+](=O)[O-])c(C)c2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-10-5-14(6-11(2)16(10)18(20)21)24-9-25-15-7-12(3)17(19(22)23)13(4)8-15/h5-8H,9H2,1-4H3
InChIKeyZKSDEMMJYBGLFI-UHFFFAOYSA-N
XLogP4.15
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
2-(5-methoxy-3-methyl-2-nitrophenoxy)-N,N-dimethylethanamine
CID 10610946
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
1-chloro-3-methoxy-5-(methoxymethoxy)-2-nitrobenzene
CID 72707809
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate
CID 175836970
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
CID 54194560
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene?
The IUPAC name of 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene (CID 59045966) is 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene is Cc1cc(OCOc2cc(C)c([N+](=O)[O-])c(C)c2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene?
The InChIKey is ZKSDEMMJYBGLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-5-14(6-11(2)16(10)18(20)21)24-9-25-15-7-12(3)17(19(22)23)13(4)8-15/h5-8H,9H2,1-4H3.
What are the key properties of 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene?
5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene has a molecular weight of 346.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene is sourced from PubChem (CID 59045966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).