(E)-3-(2-iodophenyl)prop-2-enoyl azide

C9H6IN3O — CID 10542133

IUPAC(E)-3-(2-iodophenyl)prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)/C=C/c1ccccc1I
InChIInChI=1S/C9H6IN3O/c10-8-4-2-1-3-7(8)5-6-9(14)12-13-11/h1-6H/b6-5+
InChIKeyKVMDDTHIRAALHE-AATRIKPKSA-N
MW299.07 g/mol
LogP3.14
Rot. Bonds2

About (E)-3-(2-iodophenyl)prop-2-enoyl azide

(E)-3-(2-iodophenyl)prop-2-enoyl azide (PubChem CID 10542133) has the molecular formula C9H6IN3O and a molecular weight of 299.07 g/mol. Its IUPAC name is (E)-3-(2-iodophenyl)prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-(2-iodophenyl)prop-2-enoyl azide
PubChem CID10542133
Molecular FormulaC9H6IN3O
Molecular Weight299.07 g/mol
Exact Mass298.96
IUPAC Name(E)-3-(2-iodophenyl)prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)/C=C/c1ccccc1I
InChIInChI=1S/C9H6IN3O/c10-8-4-2-1-3-7(8)5-6-9(14)12-13-11/h1-6H/b6-5+
InChIKeyKVMDDTHIRAALHE-AATRIKPKSA-N
XLogP3.14
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.07
LogP ≤ 53.14
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-iodophenyl)prop-2-enoyl azide?
The IUPAC name of (E)-3-(2-iodophenyl)prop-2-enoyl azide (CID 10542133) is (E)-3-(2-iodophenyl)prop-2-enoyl azide.
What is the SMILES notation for (E)-3-(2-iodophenyl)prop-2-enoyl azide?
The canonical SMILES for (E)-3-(2-iodophenyl)prop-2-enoyl azide is [N-]=[N+]=NC(=O)/C=C/c1ccccc1I.
What is the InChIKey of (E)-3-(2-iodophenyl)prop-2-enoyl azide?
The InChIKey is KVMDDTHIRAALHE-AATRIKPKSA-N. The full InChI is InChI=1S/C9H6IN3O/c10-8-4-2-1-3-7(8)5-6-9(14)12-13-11/h1-6H/b6-5+.
What are the key properties of (E)-3-(2-iodophenyl)prop-2-enoyl azide?
(E)-3-(2-iodophenyl)prop-2-enoyl azide has a molecular weight of 299.07 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-iodophenyl)prop-2-enoyl azide is sourced from PubChem (CID 10542133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).