2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene

C12H17NO5 — CID 66220832

IUPAC2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
SMILESCOC(COc1c(C)cc(C)cc1[N+](=O)[O-])OC
InChIInChI=1S/C12H17NO5/c1-8-5-9(2)12(10(6-8)13(14)15)18-7-11(16-3)17-4/h5-6,11H,7H2,1-4H3
InChIKeyCMVGRGWWPHLYIU-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.21
Rot. Bonds6

About 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene

2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene (PubChem CID 66220832) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
PubChem CID66220832
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
SMILESCOC(COc1c(C)cc(C)cc1[N+](=O)[O-])OC
InChIInChI=1S/C12H17NO5/c1-8-5-9(2)12(10(6-8)13(14)15)18-7-11(16-3)17-4/h5-6,11H,7H2,1-4H3
InChIKeyCMVGRGWWPHLYIU-UHFFFAOYSA-N
XLogP2.21
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
CID 64866319
4-[(2,4-dimethyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 62464439

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
The IUPAC name of 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene (CID 66220832) is 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene is COC(COc1c(C)cc(C)cc1[N+](=O)[O-])OC.
What is the InChIKey of 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
The InChIKey is CMVGRGWWPHLYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-8-5-9(2)12(10(6-8)13(14)15)18-7-11(16-3)17-4/h5-6,11H,7H2,1-4H3.
What are the key properties of 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene has a molecular weight of 255.27 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 66220832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).