4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde

C13H16N2O4 — CID 106405179

IUPAC4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
SMILESC=CCCOCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-2-3-7-19-8-6-14-12-5-4-11(10-16)9-13(12)15(17)18/h2,4-5,9-10,14H,1,3,6-8H2
InChIKeyUNCMQIDTIBSZGW-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.41
Rot. Bonds9

About 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde

4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde (PubChem CID 106405179) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
PubChem CID106405179
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
SMILESC=CCCOCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-2-3-7-19-8-6-14-12-5-4-11(10-16)9-13(12)15(17)18/h2,4-5,9-10,14H,1,3,6-8H2
InChIKeyUNCMQIDTIBSZGW-UHFFFAOYSA-N
XLogP2.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
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': 'isolated_alkene', '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-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
2-[2-(4-formyl-2-nitroanilino)ethoxy]acetamide
CID 106239852
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
CID 106404833
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde (CID 106405179) is 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde is C=CCCOCCNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde?
The InChIKey is UNCMQIDTIBSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-3-7-19-8-6-14-12-5-4-11(10-16)9-13(12)15(17)18/h2,4-5,9-10,14H,1,3,6-8H2.
What are the key properties of 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde?
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde has a molecular weight of 264.28 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 106405179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).