5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene

C11H15NO6 — CID 118565953

IUPAC5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
SMILESCOc1cc(C(OC)OC)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H15NO6/c1-15-9-6-7(11(17-3)18-4)5-8(12(13)14)10(9)16-2/h5-6,11H,1-4H3
InChIKeyCGIGCVHYEANVIJ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.90
Rot. Bonds6

About 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene

5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene (PubChem CID 118565953) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
PubChem CID118565953
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
SMILESCOc1cc(C(OC)OC)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H15NO6/c1-15-9-6-7(11(17-3)18-4)5-8(12(13)14)10(9)16-2/h5-6,11H,1-4H3
InChIKeyCGIGCVHYEANVIJ-UHFFFAOYSA-N
XLogP1.90
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.90
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

2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
CID 116987756
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
(3,4-dimethoxy-5-nitrophenyl)-pyridin-2-ylmethanol
CID 21459111
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115

Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene?
The IUPAC name of 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene (CID 118565953) is 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene?
The canonical SMILES for 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene is COc1cc(C(OC)OC)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene?
The InChIKey is CGIGCVHYEANVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-15-9-6-7(11(17-3)18-4)5-8(12(13)14)10(9)16-2/h5-6,11H,1-4H3.
What are the key properties of 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene?
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene has a molecular weight of 257.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 118565953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).