1-(4-azidocyclohexyl)-3,5-dichlorobenzene

C12H13Cl2N3 — CID 20610099

IUPAC1-(4-azidocyclohexyl)-3,5-dichlorobenzene
SMILES[N-]=[N+]=NC1CCC(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C12H13Cl2N3/c13-10-5-9(6-11(14)7-10)8-1-3-12(4-2-8)16-17-15/h5-8,12H,1-4H2
InChIKeyOUKJYIVNVGFDEP-UHFFFAOYSA-N
MW270.16 g/mol
LogP5.33
Rot. Bonds2

About 1-(4-azidocyclohexyl)-3,5-dichlorobenzene

1-(4-azidocyclohexyl)-3,5-dichlorobenzene (PubChem CID 20610099) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 1-(4-azidocyclohexyl)-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-(4-azidocyclohexyl)-3,5-dichlorobenzene
PubChem CID20610099
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name1-(4-azidocyclohexyl)-3,5-dichlorobenzene
SMILES[N-]=[N+]=NC1CCC(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C12H13Cl2N3/c13-10-5-9(6-11(14)7-10)8-1-3-12(4-2-8)16-17-15/h5-8,12H,1-4H2
InChIKeyOUKJYIVNVGFDEP-UHFFFAOYSA-N
XLogP5.33
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.16
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidocyclohexyl)-3,5-dichlorobenzene?
The IUPAC name of 1-(4-azidocyclohexyl)-3,5-dichlorobenzene (CID 20610099) is 1-(4-azidocyclohexyl)-3,5-dichlorobenzene.
What is the SMILES notation for 1-(4-azidocyclohexyl)-3,5-dichlorobenzene?
The canonical SMILES for 1-(4-azidocyclohexyl)-3,5-dichlorobenzene is [N-]=[N+]=NC1CCC(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-(4-azidocyclohexyl)-3,5-dichlorobenzene?
The InChIKey is OUKJYIVNVGFDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c13-10-5-9(6-11(14)7-10)8-1-3-12(4-2-8)16-17-15/h5-8,12H,1-4H2.
What are the key properties of 1-(4-azidocyclohexyl)-3,5-dichlorobenzene?
1-(4-azidocyclohexyl)-3,5-dichlorobenzene has a molecular weight of 270.16 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidocyclohexyl)-3,5-dichlorobenzene is sourced from PubChem (CID 20610099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).