5-iodo-2-methylcyclohexa-1,3-diene

C7H9I — CID 70252237

IUPAC5-iodo-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(I)C=C1
InChIInChI=1S/C7H9I/c1-6-2-4-7(8)5-3-6/h2-4,7H,5H2,1H3
InChIKeyBUYJYRDTYVWOAW-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.70
Rot. Bonds

About 5-iodo-2-methylcyclohexa-1,3-diene

5-iodo-2-methylcyclohexa-1,3-diene (PubChem CID 70252237) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is 5-iodo-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-iodo-2-methylcyclohexa-1,3-diene
PubChem CID70252237
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name5-iodo-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(I)C=C1
InChIInChI=1S/C7H9I/c1-6-2-4-7(8)5-3-6/h2-4,7H,5H2,1H3
InChIKeyBUYJYRDTYVWOAW-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-iodo-2-methylcyclohexa-1,3-diene with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-5-iodocyclohexa-1,3-diene
CID 118458200
N,N,4-trimethylcyclohexa-2,4-dien-1-amine
CID 89017646
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040
1-(4-methylcyclohexa-2,4-dien-1-yl)piperidine
CID 135293078
1-(4-iodocyclohexa-1,5-dien-1-yl)piperidine
CID 67558212
5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
CID 157406812
[(1R)-4,7-dimethylcyclohepta-2,4-dien-1-yl]hydrazine
CID 163777490
2-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
CID 154528812
5-(methoxymethoxy)-2-methylcyclohexa-1,3-diene
CID 130351223
N-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethanamine
CID 155181808

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-iodo-2-methylcyclohexa-1,3-diene (CID 70252237) is 5-iodo-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-iodo-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-iodo-2-methylcyclohexa-1,3-diene is CC1=CCC(I)C=C1.
What is the InChIKey of 5-iodo-2-methylcyclohexa-1,3-diene?
The InChIKey is BUYJYRDTYVWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9I/c1-6-2-4-7(8)5-3-6/h2-4,7H,5H2,1H3.
What are the key properties of 5-iodo-2-methylcyclohexa-1,3-diene?
5-iodo-2-methylcyclohexa-1,3-diene has a molecular weight of 220.05 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70252237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).