4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride

C14H21ClN2O5 — CID 87651187

IUPAC4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride
SMILESCCOc1cc(C=O)c([N+](=O)[O-])c(OC)c1N(CC)CC.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-5-15(6-2)13-11(21-7-3)8-10(9-17)12(16(18)19)14(13)20-4;/h8-9H,5-7H2,1-4H3;1H
InChIKeyMRFMZEUBOYYJEB-UHFFFAOYSA-N
MW332.78 g/mol
LogP3.08
Rot. Bonds8

About 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride

4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride (PubChem CID 87651187) has the molecular formula C14H21ClN2O5 and a molecular weight of 332.78 g/mol. Its IUPAC name is 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride
PubChem CID87651187
Molecular FormulaC14H21ClN2O5
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride
SMILESCCOc1cc(C=O)c([N+](=O)[O-])c(OC)c1N(CC)CC.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-5-15(6-2)13-11(21-7-3)8-10(9-17)12(16(18)19)14(13)20-4;/h8-9H,5-7H2,1-4H3;1H
InChIKeyMRFMZEUBOYYJEB-UHFFFAOYSA-N
XLogP3.08
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
4-ethoxy-6-hydroxy-2-methoxy-3-nitrobenzaldehyde
CID 12700191
4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride
CID 87650425
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
2,3,5-trimethoxy-6-nitrobenzaldehyde
CID 66545581
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
CID 91402986
2,3-dibromo-4-ethoxy-5-methoxybenzaldehyde
CID 19578166
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
The IUPAC name of 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride (CID 87651187) is 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride.
What is the SMILES notation for 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
The canonical SMILES for 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride is CCOc1cc(C=O)c([N+](=O)[O-])c(OC)c1N(CC)CC.Cl.
What is the InChIKey of 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
The InChIKey is MRFMZEUBOYYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5.ClH/c1-5-15(6-2)13-11(21-7-3)8-10(9-17)12(16(18)19)14(13)20-4;/h8-9H,5-7H2,1-4H3;1H.
What are the key properties of 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride is sourced from PubChem (CID 87651187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).