3-ethoxy-4-hexoxy-5-nitrobenzaldehyde

C15H21NO5 — CID 82057261

IUPAC3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
SMILESCCCCCCOc1c(OCC)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO5/c1-3-5-6-7-8-21-15-13(16(18)19)9-12(11-17)10-14(15)20-4-2/h9-11H,3-8H2,1-2H3
InChIKeyZARCREPFWUXZGK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.77
Rot. Bonds10

About 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde

3-ethoxy-4-hexoxy-5-nitrobenzaldehyde (PubChem CID 82057261) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
PubChem CID82057261
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
SMILESCCCCCCOc1c(OCC)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO5/c1-3-5-6-7-8-21-15-13(16(18)19)9-12(11-17)10-14(15)20-4-2/h9-11H,3-8H2,1-2H3
InChIKeyZARCREPFWUXZGK-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

3,4,5-trihexoxybenzaldehyde
CID 15316903
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
CID 110537469
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde?
The IUPAC name of 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde (CID 82057261) is 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde.
What is the SMILES notation for 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde?
The canonical SMILES for 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde is CCCCCCOc1c(OCC)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde?
The InChIKey is ZARCREPFWUXZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-5-6-7-8-21-15-13(16(18)19)9-12(11-17)10-14(15)20-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde?
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde has a molecular weight of 295.34 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hexoxy-5-nitrobenzaldehyde is sourced from PubChem (CID 82057261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).