4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde

C10H9NO5 — CID 171003716

IUPAC4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
SMILESCCOc1c(C=O)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c1-2-16-10-8(6-13)3-7(5-12)4-9(10)11(14)15/h3-6H,2H2,1H3
InChIKeyVWQAQGOROJNOCC-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.62
Rot. Bonds5

About 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde

4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde (PubChem CID 171003716) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
PubChem CID171003716
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
SMILESCCOc1c(C=O)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c1-2-16-10-8(6-13)3-7(5-12)4-9(10)11(14)15/h3-6H,2H2,1H3
InChIKeyVWQAQGOROJNOCC-UHFFFAOYSA-N
XLogP1.62
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid
CID 18452147
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
CID 100581230
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde?
The IUPAC name of 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde (CID 171003716) is 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde is CCOc1c(C=O)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde?
The InChIKey is VWQAQGOROJNOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-2-16-10-8(6-13)3-7(5-12)4-9(10)11(14)15/h3-6H,2H2,1H3.
What are the key properties of 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde?
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde has a molecular weight of 223.18 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 171003716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).