2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene

C12H17NO7 — CID 14137884

IUPAC2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene
SMILESCOCOc1cc([N+](=O)[O-])c(OCOC)c(C)c1OC
InChIInChI=1S/C12H17NO7/c1-8-11(20-7-17-3)9(13(14)15)5-10(12(8)18-4)19-6-16-2/h5H,6-7H2,1-4H3
InChIKeyVLCXWXRGFPXSHN-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.88
Rot. Bonds8

About 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene

2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene (PubChem CID 14137884) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene
PubChem CID14137884
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene
SMILESCOCOc1cc([N+](=O)[O-])c(OCOC)c(C)c1OC
InChIInChI=1S/C12H17NO7/c1-8-11(20-7-17-3)9(13(14)15)5-10(12(8)18-4)19-6-16-2/h5H,6-7H2,1-4H3
InChIKeyVLCXWXRGFPXSHN-UHFFFAOYSA-N
XLogP1.88
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol
CID 11463702
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
1,3,4-trimethoxy-2,5-bis(methoxymethoxy)benzene
CID 56613855
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
4-methoxy-3-(methoxymethoxy)-5-methylbenzaldehyde
CID 59773278
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
1-chloro-3-methoxy-5-(methoxymethoxy)-2-nitrobenzene
CID 72707809
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene?
The IUPAC name of 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene (CID 14137884) is 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene.
What is the SMILES notation for 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene?
The canonical SMILES for 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene is COCOc1cc([N+](=O)[O-])c(OCOC)c(C)c1OC.
What is the InChIKey of 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene?
The InChIKey is VLCXWXRGFPXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7/c1-8-11(20-7-17-3)9(13(14)15)5-10(12(8)18-4)19-6-16-2/h5H,6-7H2,1-4H3.
What are the key properties of 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene?
2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene has a molecular weight of 287.27 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,4-bis(methoxymethoxy)-3-methyl-5-nitrobenzene is sourced from PubChem (CID 14137884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).