(1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine

C7H10INO — CID 87085183

IUPAC(1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine
SMILESC=C(/C=C(I)\C=C/N)OC
InChIInChI=1S/C7H10INO/c1-6(10-2)5-7(8)3-4-9/h3-5H,1,9H2,2H3/b4-3-,7-5+
InChIKeyLEGPOJAREKELIY-QVXLNCAUSA-N
MW251.07 g/mol
LogP1.94
Rot. Bonds3

About (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine

(1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine (PubChem CID 87085183) has the molecular formula C7H10INO and a molecular weight of 251.07 g/mol. Its IUPAC name is (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine
PubChem CID87085183
Molecular FormulaC7H10INO
Molecular Weight251.07 g/mol
Exact Mass250.98
IUPAC Name(1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine
SMILESC=C(/C=C(I)\C=C/N)OC
InChIInChI=1S/C7H10INO/c1-6(10-2)5-7(8)3-4-9/h3-5H,1,9H2,2H3/b4-3-,7-5+
InChIKeyLEGPOJAREKELIY-QVXLNCAUSA-N
XLogP1.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine (CID 87085183) is (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine is C=C(/C=C(I)\C=C/N)OC.
What is the InChIKey of (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine?
The InChIKey is LEGPOJAREKELIY-QVXLNCAUSA-N. The full InChI is InChI=1S/C7H10INO/c1-6(10-2)5-7(8)3-4-9/h3-5H,1,9H2,2H3/b4-3-,7-5+.
What are the key properties of (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine?
(1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine has a molecular weight of 251.07 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-iodo-5-methoxyhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 87085183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).