4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene

C13H19NO5 — CID 13416781

IUPAC4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
SMILESCCOC(COc1ccc([N+](=O)[O-])c(C)c1)OCC
InChIInChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-11-6-7-12(14(15)16)10(3)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeyDVVIOJPDZSADHA-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.68
Rot. Bonds8

About 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene

4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene (PubChem CID 13416781) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
PubChem CID13416781
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
SMILESCCOC(COc1ccc([N+](=O)[O-])c(C)c1)OCC
InChIInChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-11-6-7-12(14(15)16)10(3)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeyDVVIOJPDZSADHA-UHFFFAOYSA-N
XLogP2.68
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.68
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

1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine
CID 103057914
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene?
The IUPAC name of 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene (CID 13416781) is 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene is CCOC(COc1ccc([N+](=O)[O-])c(C)c1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene?
The InChIKey is DVVIOJPDZSADHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-11-6-7-12(14(15)16)10(3)8-11/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene?
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene has a molecular weight of 269.30 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene is sourced from PubChem (CID 13416781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).