1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene

C11H15NO5 — CID 66222116

IUPAC1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
SMILESCOC(COc1cccc(C)c1[N+](=O)[O-])OC
InChIInChI=1S/C11H15NO5/c1-8-5-4-6-9(11(8)12(13)14)17-7-10(15-2)16-3/h4-6,10H,7H2,1-3H3
InChIKeyUGBBKQCRXIHTLE-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.90
Rot. Bonds6

About 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene

1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene (PubChem CID 66222116) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
PubChem CID66222116
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
SMILESCOC(COc1cccc(C)c1[N+](=O)[O-])OC
InChIInChI=1S/C11H15NO5/c1-8-5-4-6-9(11(8)12(13)14)17-7-10(15-2)16-3/h4-6,10H,7H2,1-3H3
InChIKeyUGBBKQCRXIHTLE-UHFFFAOYSA-N
XLogP1.90
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.90
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

3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
CID 4198790
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
(3-methyl-2-nitrophenyl) ethanesulfonate
CID 117063880
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
4-(3-methyl-2-nitrophenoxy)but-2-en-1-amine
CID 77110817

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene?
The IUPAC name of 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene (CID 66222116) is 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene is COC(COc1cccc(C)c1[N+](=O)[O-])OC.
What is the InChIKey of 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene?
The InChIKey is UGBBKQCRXIHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-8-5-4-6-9(11(8)12(13)14)17-7-10(15-2)16-3/h4-6,10H,7H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene?
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene has a molecular weight of 241.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene is sourced from PubChem (CID 66222116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).