4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde

C20H20N4O14 — CID 160927262

IUPAC4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
SMILESCCOc1cc(C=O)c([N+](=O)[O-])c([N+](=O)[O-])c1O.CCOc1cc(C=O)c([N+](=O)[O-])c([N+](=O)[O-])c1OCC
InChIInChI=1S/C11H12N2O7.C9H8N2O7/c1-3-19-8-5-7(6-14)9(12(15)16)10(13(17)18)11(8)20-4-2;1-2-18-6-3-5(4-12)7(10(14)15)8(9(6)13)11(16)17/h5-6H,3-4H2,1-2H3;3-4,13H,2H2,1H3
InChIKeySSUNQLUGPYOVHL-UHFFFAOYSA-N
MW540.39 g/mol
LogP3.53
Rot. Bonds12

About 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde

4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde (PubChem CID 160927262) has the molecular formula C20H20N4O14 and a molecular weight of 540.39 g/mol. Its IUPAC name is 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde.

Molecular Properties

Compound Name4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
PubChem CID160927262
Molecular FormulaC20H20N4O14
Molecular Weight540.39 g/mol
Exact Mass540.10
IUPAC Name4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
SMILESCCOc1cc(C=O)c([N+](=O)[O-])c([N+](=O)[O-])c1O.CCOc1cc(C=O)c([N+](=O)[O-])c([N+](=O)[O-])c1OCC
InChIInChI=1S/C11H12N2O7.C9H8N2O7/c1-3-19-8-5-7(6-14)9(12(15)16)10(13(17)18)11(8)20-4-2;1-2-18-6-3-5(4-12)7(10(14)15)8(9(6)13)11(16)17/h5-6H,3-4H2,1-2H3;3-4,13H,2H2,1H3
InChIKeySSUNQLUGPYOVHL-UHFFFAOYSA-N
XLogP3.53
TPSA254.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride
CID 87651187
4-ethoxy-6-hydroxy-2-methoxy-3-nitrobenzaldehyde
CID 12700191
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
CID 7364294
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
CID 100582251
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939

Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde?
The IUPAC name of 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde (CID 160927262) is 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde.
What is the SMILES notation for 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde?
The canonical SMILES for 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde is CCOc1cc(C=O)c([N+](=O)[O-])c([N+](=O)[O-])c1O.CCOc1cc(C=O)c([N+](=O)[O-])c([N+](=O)[O-])c1OCC.
What is the InChIKey of 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde?
The InChIKey is SSUNQLUGPYOVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7.C9H8N2O7/c1-3-19-8-5-7(6-14)9(12(15)16)10(13(17)18)11(8)20-4-2;1-2-18-6-3-5(4-12)7(10(14)15)8(9(6)13)11(16)17/h5-6H,3-4H2,1-2H3;3-4,13H,2H2,1H3.
What are the key properties of 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde?
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde has a molecular weight of 540.39 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde is sourced from PubChem (CID 160927262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).