1-azido-4-(chloromethyl)benzene

C7H6ClN3 — CID 23347514

IUPAC1-azido-4-(chloromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(CCl)cc1
InChIInChI=1S/C7H6ClN3/c8-5-6-1-3-7(4-2-6)10-11-9/h1-4H,5H2
InChIKeyPUXNMJZVGUICQC-UHFFFAOYSA-N
MW167.60 g/mol
LogP3.37
Rot. Bonds2

About 1-azido-4-(chloromethyl)benzene

1-azido-4-(chloromethyl)benzene (PubChem CID 23347514) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 1-azido-4-(chloromethyl)benzene.

Molecular Properties

Compound Name1-azido-4-(chloromethyl)benzene
PubChem CID23347514
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name1-azido-4-(chloromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(CCl)cc1
InChIInChI=1S/C7H6ClN3/c8-5-6-1-3-7(4-2-6)10-11-9/h1-4H,5H2
InChIKeyPUXNMJZVGUICQC-UHFFFAOYSA-N
XLogP3.37
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azido-4-(chloromethyl)benzene?
The IUPAC name of 1-azido-4-(chloromethyl)benzene (CID 23347514) is 1-azido-4-(chloromethyl)benzene.
What is the SMILES notation for 1-azido-4-(chloromethyl)benzene?
The canonical SMILES for 1-azido-4-(chloromethyl)benzene is [N-]=[N+]=Nc1ccc(CCl)cc1.
What is the InChIKey of 1-azido-4-(chloromethyl)benzene?
The InChIKey is PUXNMJZVGUICQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-5-6-1-3-7(4-2-6)10-11-9/h1-4H,5H2.
What are the key properties of 1-azido-4-(chloromethyl)benzene?
1-azido-4-(chloromethyl)benzene has a molecular weight of 167.60 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-(chloromethyl)benzene is sourced from PubChem (CID 23347514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).