4-(2,2-diethoxyethoxy)-3-nitrobenzamide

C13H18N2O6 — CID 63628246

IUPAC4-(2,2-diethoxyethoxy)-3-nitrobenzamide
SMILESCCOC(COc1ccc(C(N)=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18N2O6/c1-3-19-12(20-4-2)8-21-11-6-5-9(13(14)16)7-10(11)15(17)18/h5-7,12H,3-4,8H2,1-2H3,(H2,14,16)
InChIKeyYWRYCDIETHJIJM-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.47
Rot. Bonds9

About 4-(2,2-diethoxyethoxy)-3-nitrobenzamide

4-(2,2-diethoxyethoxy)-3-nitrobenzamide (PubChem CID 63628246) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(2,2-diethoxyethoxy)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2,2-diethoxyethoxy)-3-nitrobenzamide
PubChem CID63628246
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name4-(2,2-diethoxyethoxy)-3-nitrobenzamide
SMILESCCOC(COc1ccc(C(N)=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18N2O6/c1-3-19-12(20-4-2)8-21-11-6-5-9(13(14)16)7-10(11)15(17)18/h5-7,12H,3-4,8H2,1-2H3,(H2,14,16)
InChIKeyYWRYCDIETHJIJM-UHFFFAOYSA-N
XLogP1.47
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940
4-(4-carbamoyl-2-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77101030
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
4-ethyl-3-nitrobenzamide
CID 57169483
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
4-[(6-methylmorpholin-2-yl)methoxy]-3-nitrobenzamide
CID 102635015
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
3-ethyl-4-nitrobenzamide
CID 67525718

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethoxy)-3-nitrobenzamide?
The IUPAC name of 4-(2,2-diethoxyethoxy)-3-nitrobenzamide (CID 63628246) is 4-(2,2-diethoxyethoxy)-3-nitrobenzamide.
What is the SMILES notation for 4-(2,2-diethoxyethoxy)-3-nitrobenzamide?
The canonical SMILES for 4-(2,2-diethoxyethoxy)-3-nitrobenzamide is CCOC(COc1ccc(C(N)=O)cc1[N+](=O)[O-])OCC.
What is the InChIKey of 4-(2,2-diethoxyethoxy)-3-nitrobenzamide?
The InChIKey is YWRYCDIETHJIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-19-12(20-4-2)8-21-11-6-5-9(13(14)16)7-10(11)15(17)18/h5-7,12H,3-4,8H2,1-2H3,(H2,14,16).
What are the key properties of 4-(2,2-diethoxyethoxy)-3-nitrobenzamide?
4-(2,2-diethoxyethoxy)-3-nitrobenzamide has a molecular weight of 298.30 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethoxy)-3-nitrobenzamide is sourced from PubChem (CID 63628246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).