2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde

C11H10ClN3O — CID 170485154

IUPAC2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde
SMILES[N-]=[N+]=NCCC=Cc1c(Cl)cccc1C=O
InChIInChI=1S/C11H10ClN3O/c12-11-6-3-4-9(8-16)10(11)5-1-2-7-14-15-13/h1,3-6,8H,2,7H2
InChIKeyDRZYRDLWOFFBAZ-UHFFFAOYSA-N
MW235.67 g/mol
LogP3.87
Rot. Bonds5

About 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde

2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde (PubChem CID 170485154) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde
PubChem CID170485154
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde
SMILES[N-]=[N+]=NCCC=Cc1c(Cl)cccc1C=O
InChIInChI=1S/C11H10ClN3O/c12-11-6-3-4-9(8-16)10(11)5-1-2-7-14-15-13/h1,3-6,8H,2,7H2
InChIKeyDRZYRDLWOFFBAZ-UHFFFAOYSA-N
XLogP3.87
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde?
The IUPAC name of 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde (CID 170485154) is 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde?
The canonical SMILES for 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde is [N-]=[N+]=NCCC=Cc1c(Cl)cccc1C=O.
What is the InChIKey of 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde?
The InChIKey is DRZYRDLWOFFBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c12-11-6-3-4-9(8-16)10(11)5-1-2-7-14-15-13/h1,3-6,8H,2,7H2.
What are the key properties of 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde?
2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde has a molecular weight of 235.67 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde is sourced from PubChem (CID 170485154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).