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

C14H21NO5 — CID 63628413

IUPAC2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
SMILESCCOC(COc1c(C)cc(C)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C14H21NO5/c1-5-18-13(19-6-2)9-20-14-11(4)7-10(3)8-12(14)15(16)17/h7-8,13H,5-6,9H2,1-4H3
InChIKeyNFUDHVLKLCHBQK-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.99
Rot. Bonds8

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

2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene (PubChem CID 63628413) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
PubChem CID63628413
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
SMILESCCOC(COc1c(C)cc(C)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C14H21NO5/c1-5-18-13(19-6-2)9-20-14-11(4)7-10(3)8-12(14)15(16)17/h7-8,13H,5-6,9H2,1-4H3
InChIKeyNFUDHVLKLCHBQK-UHFFFAOYSA-N
XLogP2.99
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.99
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

5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
The IUPAC name of 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene (CID 63628413) is 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene is CCOC(COc1c(C)cc(C)cc1[N+](=O)[O-])OCC.
What is the InChIKey of 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
The InChIKey is NFUDHVLKLCHBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-5-18-13(19-6-2)9-20-14-11(4)7-10(3)8-12(14)15(16)17/h7-8,13H,5-6,9H2,1-4H3.
What are the key properties of 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene?
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene has a molecular weight of 283.32 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 63628413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).