5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol

C7H10INO — CID 71179428

IUPAC5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol
SMILESNCC1CC(O)=CC=C1I
InChIInChI=1S/C7H10INO/c8-7-2-1-6(10)3-5(7)4-9/h1-2,5,10H,3-4,9H2
InChIKeyYFGWSGHQTYLDML-UHFFFAOYSA-N
MW251.07 g/mol
LogP1.73
Rot. Bonds1

About 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol

5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol (PubChem CID 71179428) has the molecular formula C7H10INO and a molecular weight of 251.07 g/mol. Its IUPAC name is 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol
PubChem CID71179428
Molecular FormulaC7H10INO
Molecular Weight251.07 g/mol
Exact Mass250.98
IUPAC Name5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol
SMILESNCC1CC(O)=CC=C1I
InChIInChI=1S/C7H10INO/c8-7-2-1-6(10)3-5(7)4-9/h1-2,5,10H,3-4,9H2
InChIKeyYFGWSGHQTYLDML-UHFFFAOYSA-N
XLogP1.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol?
The IUPAC name of 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol (CID 71179428) is 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol is NCC1CC(O)=CC=C1I.
What is the InChIKey of 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol?
The InChIKey is YFGWSGHQTYLDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10INO/c8-7-2-1-6(10)3-5(7)4-9/h1-2,5,10H,3-4,9H2.
What are the key properties of 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol?
5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol has a molecular weight of 251.07 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-iodocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 71179428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).