(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol

C13H12IN3O — CID 146614109

IUPAC(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol
SMILESC=C(/C(O)=C\C=C(/C)I)n1nc2ccccc2n1
InChIInChI=1S/C13H12IN3O/c1-9(14)7-8-13(18)10(2)17-15-11-5-3-4-6-12(11)16-17/h3-8,18H,2H2,1H3/b9-7+,13-8+
InChIKeyBAOUDSJVXDHTBH-AVPQAVFTSA-N
MW353.16 g/mol
LogP3.68
Rot. Bonds3

About (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol

(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol (PubChem CID 146614109) has the molecular formula C13H12IN3O and a molecular weight of 353.16 g/mol. Its IUPAC name is (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol
PubChem CID146614109
Molecular FormulaC13H12IN3O
Molecular Weight353.16 g/mol
Exact Mass353.00
IUPAC Name(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol
SMILESC=C(/C(O)=C\C=C(/C)I)n1nc2ccccc2n1
InChIInChI=1S/C13H12IN3O/c1-9(14)7-8-13(18)10(2)17-15-11-5-3-4-6-12(11)16-17/h3-8,18H,2H2,1H3/b9-7+,13-8+
InChIKeyBAOUDSJVXDHTBH-AVPQAVFTSA-N
XLogP3.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol?
The IUPAC name of (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol (CID 146614109) is (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol is C=C(/C(O)=C\C=C(/C)I)n1nc2ccccc2n1.
What is the InChIKey of (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol?
The InChIKey is BAOUDSJVXDHTBH-AVPQAVFTSA-N. The full InChI is InChI=1S/C13H12IN3O/c1-9(14)7-8-13(18)10(2)17-15-11-5-3-4-6-12(11)16-17/h3-8,18H,2H2,1H3/b9-7+,13-8+.
What are the key properties of (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol?
(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol has a molecular weight of 353.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol is sourced from PubChem (CID 146614109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).