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

C13H17NO6 — CID 114459531

IUPAC4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
SMILESCCOC(COc1ccc(C=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H17NO6/c1-3-18-13(19-4-2)9-20-12-6-5-10(8-15)7-11(12)14(16)17/h5-8,13H,3-4,9H2,1-2H3
InChIKeyFSDNBTSJMYVWRO-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.19
Rot. Bonds9

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

4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde (PubChem CID 114459531) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
PubChem CID114459531
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
SMILESCCOC(COc1ccc(C=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H17NO6/c1-3-18-13(19-4-2)9-20-12-6-5-10(8-15)7-11(12)14(16)17/h5-8,13H,3-4,9H2,1-2H3
InChIKeyFSDNBTSJMYVWRO-UHFFFAOYSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

3-nitro-4-propoxybenzaldehyde
CID 28690176
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde (CID 114459531) is 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde is CCOC(COc1ccc(C=O)cc1[N+](=O)[O-])OCC.
What is the InChIKey of 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde?
The InChIKey is FSDNBTSJMYVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-18-13(19-4-2)9-20-12-6-5-10(8-15)7-11(12)14(16)17/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde?
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde has a molecular weight of 283.28 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 114459531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).