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

C10H11ClN4 — CID 170484970

IUPAC2-(4-azidobut-1-enyl)-3-chloroaniline
SMILES[N-]=[N+]=NCCC=Cc1c(N)cccc1Cl
InChIInChI=1S/C10H11ClN4/c11-9-5-3-6-10(12)8(9)4-1-2-7-14-15-13/h1,3-6H,2,7,12H2
InChIKeyRPYGEAMCWTUDKI-UHFFFAOYSA-N
MW222.68 g/mol
LogP3.64
Rot. Bonds4

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

2-(4-azidobut-1-enyl)-3-chloroaniline (PubChem CID 170484970) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-3-chloroaniline.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-3-chloroaniline
PubChem CID170484970
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name2-(4-azidobut-1-enyl)-3-chloroaniline
SMILES[N-]=[N+]=NCCC=Cc1c(N)cccc1Cl
InChIInChI=1S/C10H11ClN4/c11-9-5-3-6-10(12)8(9)4-1-2-7-14-15-13/h1,3-6H,2,7,12H2
InChIKeyRPYGEAMCWTUDKI-UHFFFAOYSA-N
XLogP3.64
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-chloroaniline?
The IUPAC name of 2-(4-azidobut-1-enyl)-3-chloroaniline (CID 170484970) is 2-(4-azidobut-1-enyl)-3-chloroaniline.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-3-chloroaniline?
The canonical SMILES for 2-(4-azidobut-1-enyl)-3-chloroaniline is [N-]=[N+]=NCCC=Cc1c(N)cccc1Cl.
What is the InChIKey of 2-(4-azidobut-1-enyl)-3-chloroaniline?
The InChIKey is RPYGEAMCWTUDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c11-9-5-3-6-10(12)8(9)4-1-2-7-14-15-13/h1,3-6H,2,7,12H2.
What are the key properties of 2-(4-azidobut-1-enyl)-3-chloroaniline?
2-(4-azidobut-1-enyl)-3-chloroaniline has a molecular weight of 222.68 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-3-chloroaniline is sourced from PubChem (CID 170484970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).