4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde

C11H10N4O3 — CID 170485947

IUPAC4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
SMILES[N-]=[N+]=NCCC=Cc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3/c12-14-13-6-2-1-3-10-5-4-9(8-16)7-11(10)15(17)18/h1,3-5,7-8H,2,6H2
InChIKeyOEWREPNJVNSMLD-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.12
Rot. Bonds6

About 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde

4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde (PubChem CID 170485947) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
PubChem CID170485947
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
SMILES[N-]=[N+]=NCCC=Cc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3/c12-14-13-6-2-1-3-10-5-4-9(8-16)7-11(10)15(17)18/h1,3-5,7-8H,2,6H2
InChIKeyOEWREPNJVNSMLD-UHFFFAOYSA-N
XLogP3.12
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
CID 170486190
2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485878
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
CID 169462311
2-(4-azidobut-1-enyl)-4-methyl-5-nitropyridine
CID 170485626

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde (CID 170485947) is 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde is [N-]=[N+]=NCCC=Cc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde?
The InChIKey is OEWREPNJVNSMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-14-13-6-2-1-3-10-5-4-9(8-16)7-11(10)15(17)18/h1,3-5,7-8H,2,6H2.
What are the key properties of 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde?
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde has a molecular weight of 246.23 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde is sourced from PubChem (CID 170485947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).