1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene

C₁₀H₁₀ClN₃O — CID 177336564

About 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene

1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene (PubChem CID 177336564) has the molecular formula C₁₀H₁₀ClN₃O and a molecular weight of 223.66 g/mol. Its IUPAC name is 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene.

Molecular Properties

• Compound Name: 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene
• PubChem CID: 177336564
• Molecular Formula: C₁₀H₁₀ClN₃O
• Molecular Weight: 223.66 g/mol
• Exact Mass: 223.05
• IUPAC Name: 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene
• SMILES: C=C(C)COc1cc(Cl)ccc1N=[N+]=[N-]
• InChI: InChI=1S/C10H10ClN3O/c1-7(2)6-15-10-5-8(11)3-4-9(10)13-14-12/h3-5H,1,6H2,2H3
• InChIKey: UHPAHYMINGYYIX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 57.99 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene?

The IUPAC name of 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene (CID 177336564) is 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene.

What is the SMILES notation for 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene?

The canonical SMILES for 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene is C=C(C)COc1cc(Cl)ccc1N=[N+]=[N-].

What is the InChIKey of 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene?

The InChIKey is UHPAHYMINGYYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-7(2)6-15-10-5-8(11)3-4-9(10)13-14-12/h3-5H,1,6H2,2H3.

What are the key properties of 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene?

1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene has a molecular weight of 223.66 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene is sourced from PubChem (CID 177336564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177336564 — identifiers, structure, computed properties (public domain)

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