5-iodo-2-(4-nitrophenyl)benzotriazole

C12H7IN4O2 — CID 24756732

IUPAC5-iodo-2-(4-nitrophenyl)benzotriazole
SMILESO=[N+]([O-])c1ccc(-n2nc3ccc(I)cc3n2)cc1
InChIInChI=1S/C12H7IN4O2/c13-8-1-6-11-12(7-8)15-16(14-11)9-2-4-10(5-3-9)17(18)19/h1-7H
InChIKeyFLWYMBFLCJBBDK-UHFFFAOYSA-N
MW366.12 g/mol
LogP2.93
Rot. Bonds2

About 5-iodo-2-(4-nitrophenyl)benzotriazole

5-iodo-2-(4-nitrophenyl)benzotriazole (PubChem CID 24756732) has the molecular formula C12H7IN4O2 and a molecular weight of 366.12 g/mol. Its IUPAC name is 5-iodo-2-(4-nitrophenyl)benzotriazole.

Molecular Properties

Compound Name5-iodo-2-(4-nitrophenyl)benzotriazole
PubChem CID24756732
Molecular FormulaC12H7IN4O2
Molecular Weight366.12 g/mol
Exact Mass365.96
IUPAC Name5-iodo-2-(4-nitrophenyl)benzotriazole
SMILESO=[N+]([O-])c1ccc(-n2nc3ccc(I)cc3n2)cc1
InChIInChI=1S/C12H7IN4O2/c13-8-1-6-11-12(7-8)15-16(14-11)9-2-4-10(5-3-9)17(18)19/h1-7H
InChIKeyFLWYMBFLCJBBDK-UHFFFAOYSA-N
XLogP2.93
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.12
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(4-nitrophenyl)benzotriazole?
The IUPAC name of 5-iodo-2-(4-nitrophenyl)benzotriazole (CID 24756732) is 5-iodo-2-(4-nitrophenyl)benzotriazole.
What is the SMILES notation for 5-iodo-2-(4-nitrophenyl)benzotriazole?
The canonical SMILES for 5-iodo-2-(4-nitrophenyl)benzotriazole is O=[N+]([O-])c1ccc(-n2nc3ccc(I)cc3n2)cc1.
What is the InChIKey of 5-iodo-2-(4-nitrophenyl)benzotriazole?
The InChIKey is FLWYMBFLCJBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IN4O2/c13-8-1-6-11-12(7-8)15-16(14-11)9-2-4-10(5-3-9)17(18)19/h1-7H.
What are the key properties of 5-iodo-2-(4-nitrophenyl)benzotriazole?
5-iodo-2-(4-nitrophenyl)benzotriazole has a molecular weight of 366.12 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4-nitrophenyl)benzotriazole is sourced from PubChem (CID 24756732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).