1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene

C10H11I — CID 13382533

IUPAC1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene
SMILESC=CCC1=CC=CC=C(I)C1
InChIInChI=1S/C10H11I/c1-2-5-9-6-3-4-7-10(11)8-9/h2-4,6-7H,1,5,8H2
InChIKeyFZQDCNARCZJRQT-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.77
Rot. Bonds2

About 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene

1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene (PubChem CID 13382533) has the molecular formula C10H11I and a molecular weight of 258.10 g/mol. Its IUPAC name is 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene
PubChem CID13382533
Molecular FormulaC10H11I
Molecular Weight258.10 g/mol
Exact Mass257.99
IUPAC Name1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene
SMILESC=CCC1=CC=CC=C(I)C1
InChIInChI=1S/C10H11I/c1-2-5-9-6-3-4-7-10(11)8-9/h2-4,6-7H,1,5,8H2
InChIKeyFZQDCNARCZJRQT-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-iodoethenyl]cyclohexene
CID 10879043
2-Methyl-1,3-cycloheptadiene
CID 12036417
Npc58011
CID 21319341
1-Butyl-6-iodocyclohepta-1,3,5-triene
CID 12752699
Vinylcycloheptatriene
CID 15567394
Ethylcycloheptatriene
CID 57001294
(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene
CID 134856403
2-(1-Fluoro-1-iodoethyl)cyclohepta-1,3,5-triene
CID 156244900
(2Z,4Z)-8-fluoro-8-iodo-4-methyl-6-methylidenenona-2,4-diene
CID 167100998
1,3-Cyclohexadiene, 2-iodo-1-methyl
CID 527553
1,3-Cyclohexadiene, 6-iodo-1-methyl
CID 527560
1,6-Dimethylcyclohepta-1,3,5-triene
CID 637502

Frequently Asked Questions

What is the IUPAC name of 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene?
The IUPAC name of 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene (CID 13382533) is 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene is C=CCC1=CC=CC=C(I)C1.
What is the InChIKey of 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene?
The InChIKey is FZQDCNARCZJRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11I/c1-2-5-9-6-3-4-7-10(11)8-9/h2-4,6-7H,1,5,8H2.
What are the key properties of 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene?
1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene has a molecular weight of 258.10 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-6-prop-2-enylcyclohepta-1,3,5-triene is sourced from PubChem (CID 13382533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).