4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde

C12H16N2O5 — CID 83105463

IUPAC4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
SMILESCOCCOCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-18-6-7-19-5-4-13-11-3-2-10(9-15)8-12(11)14(16)17/h2-3,8-9,13H,4-7H2,1H3
InChIKeyCRNWLHQAFQDVMD-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.48
Rot. Bonds9

About 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde

4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde (PubChem CID 83105463) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
PubChem CID83105463
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
SMILESCOCCOCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-18-6-7-19-5-4-13-11-3-2-10(9-15)8-12(11)14(16)17/h2-3,8-9,13H,4-7H2,1H3
InChIKeyCRNWLHQAFQDVMD-UHFFFAOYSA-N
XLogP1.48
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
2-[2-(4-formyl-2-nitroanilino)ethoxy]acetamide
CID 106239852
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde (CID 83105463) is 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde is COCCOCCNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde?
The InChIKey is CRNWLHQAFQDVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-6-7-19-5-4-13-11-3-2-10(9-15)8-12(11)14(16)17/h2-3,8-9,13H,4-7H2,1H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde?
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde has a molecular weight of 268.27 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).