(4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine

C9H10IN3O — CID 144931432

IUPAC(4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine
SMILESN/C1=C(\I)NCNc2ccccc2O1
InChIInChI=1S/C9H10IN3O/c10-8-9(11)14-7-4-2-1-3-6(7)12-5-13-8/h1-4,12-13H,5,11H2/b9-8-
InChIKeyRIVKBZHIOWKZDS-HJWRWDBZSA-N
MW303.10 g/mol
LogP1.56
Rot. Bonds

About (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine

(4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine (PubChem CID 144931432) has the molecular formula C9H10IN3O and a molecular weight of 303.10 g/mol. Its IUPAC name is (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine.

Molecular Properties

Compound Name(4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine
PubChem CID144931432
Molecular FormulaC9H10IN3O
Molecular Weight303.10 g/mol
Exact Mass302.99
IUPAC Name(4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine
SMILESN/C1=C(\I)NCNc2ccccc2O1
InChIInChI=1S/C9H10IN3O/c10-8-9(11)14-7-4-2-1-3-6(7)12-5-13-8/h1-4,12-13H,5,11H2/b9-8-
InChIKeyRIVKBZHIOWKZDS-HJWRWDBZSA-N
XLogP1.56
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine?
The IUPAC name of (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine (CID 144931432) is (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine.
What is the SMILES notation for (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine?
The canonical SMILES for (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine is N/C1=C(\I)NCNc2ccccc2O1.
What is the InChIKey of (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine?
The InChIKey is RIVKBZHIOWKZDS-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H10IN3O/c10-8-9(11)14-7-4-2-1-3-6(7)12-5-13-8/h1-4,12-13H,5,11H2/b9-8-.
What are the key properties of (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine?
(4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine has a molecular weight of 303.10 g/mol, XLogP of 1.56, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-iodo-2,3-dihydro-1H-6,1,3-benzoxadiazocin-5-amine is sourced from PubChem (CID 144931432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).