1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin

C12H3Cl3IN3O2 — CID 70702085

IUPAC1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin
SMILES[N-]=[N+]=Nc1c(I)c(Cl)cc2c1Oc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C12H3Cl3IN3O2/c13-4-1-7-8(2-5(4)14)21-12-9(20-7)3-6(15)10(16)11(12)18-19-17/h1-3H
InChIKeyHHBKPDAWDNIERR-UHFFFAOYSA-N
MW454.44 g/mol
LogP7.09
Rot. Bonds1

About 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin

1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin (PubChem CID 70702085) has the molecular formula C12H3Cl3IN3O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin.

Molecular Properties

Compound Name1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin
PubChem CID70702085
Molecular FormulaC12H3Cl3IN3O2
Molecular Weight454.44 g/mol
Exact Mass452.83
IUPAC Name1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin
SMILES[N-]=[N+]=Nc1c(I)c(Cl)cc2c1Oc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C12H3Cl3IN3O2/c13-4-1-7-8(2-5(4)14)21-12-9(20-7)3-6(15)10(16)11(12)18-19-17/h1-3H
InChIKeyHHBKPDAWDNIERR-UHFFFAOYSA-N
XLogP7.09
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'iodine', '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-3,7,8-trichloro-2-iododibenzo-p-dioxin?
The IUPAC name of 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin (CID 70702085) is 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin.
What is the SMILES notation for 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin?
The canonical SMILES for 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin is [N-]=[N+]=Nc1c(I)c(Cl)cc2c1Oc1cc(Cl)c(Cl)cc1O2.
What is the InChIKey of 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin?
The InChIKey is HHBKPDAWDNIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl3IN3O2/c13-4-1-7-8(2-5(4)14)21-12-9(20-7)3-6(15)10(16)11(12)18-19-17/h1-3H.
What are the key properties of 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin?
1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin has a molecular weight of 454.44 g/mol, XLogP of 7.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3,7,8-trichloro-2-iododibenzo-p-dioxin is sourced from PubChem (CID 70702085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).