4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde

C11H11N3O2 — CID 170485123

IUPAC4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
SMILES[N-]=[N+]=NCCC=Cc1ccc(C=O)c(O)c1
InChIInChI=1S/C11H11N3O2/c12-14-13-6-2-1-3-9-4-5-10(8-15)11(16)7-9/h1,3-5,7-8,16H,2,6H2
InChIKeyKPTHLJQPJUPQLW-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.92
Rot. Bonds5

About 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde

4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde (PubChem CID 170485123) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
PubChem CID170485123
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
SMILES[N-]=[N+]=NCCC=Cc1ccc(C=O)c(O)c1
InChIInChI=1S/C11H11N3O2/c12-14-13-6-2-1-3-9-4-5-10(8-15)11(16)7-9/h1,3-5,7-8,16H,2,6H2
InChIKeyKPTHLJQPJUPQLW-UHFFFAOYSA-N
XLogP2.92
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
4-(4-chlorobut-1-enyl)-2-hydroxybenzaldehyde
CID 170498999
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
2-hydroxy-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481714
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
2-(4-azidobut-1-enyl)-5-methoxyphenol
CID 170485115
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
CID 170486018
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde?
The IUPAC name of 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde (CID 170485123) is 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde.
What is the SMILES notation for 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde?
The canonical SMILES for 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde is [N-]=[N+]=NCCC=Cc1ccc(C=O)c(O)c1.
What is the InChIKey of 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde?
The InChIKey is KPTHLJQPJUPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-14-13-6-2-1-3-9-4-5-10(8-15)11(16)7-9/h1,3-5,7-8,16H,2,6H2.
What are the key properties of 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde?
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde has a molecular weight of 217.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde is sourced from PubChem (CID 170485123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).