(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine

C10H12IN — CID 166738369

IUPAC(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine
SMILESC=C(/C=C(/N)I)C1=CC=CCC1
InChIInChI=1S/C10H12IN/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-3,5,7H,1,4,6,12H2/b10-7+
InChIKeyGOOJUSGEJGWOMA-JXMROGBWSA-N
MW273.12 g/mol
LogP3.05
Rot. Bonds2

About (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine

(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine (PubChem CID 166738369) has the molecular formula C10H12IN and a molecular weight of 273.12 g/mol. Its IUPAC name is (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine
PubChem CID166738369
Molecular FormulaC10H12IN
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC Name(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine
SMILESC=C(/C=C(/N)I)C1=CC=CCC1
InChIInChI=1S/C10H12IN/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-3,5,7H,1,4,6,12H2/b10-7+
InChIKeyGOOJUSGEJGWOMA-JXMROGBWSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine?
The IUPAC name of (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine (CID 166738369) is (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine is C=C(/C=C(/N)I)C1=CC=CCC1.
What is the InChIKey of (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine?
The InChIKey is GOOJUSGEJGWOMA-JXMROGBWSA-N. The full InChI is InChI=1S/C10H12IN/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-3,5,7H,1,4,6,12H2/b10-7+.
What are the key properties of (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine?
(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine has a molecular weight of 273.12 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine is sourced from PubChem (CID 166738369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).