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

C7H9I — CID 527553

IUPAC2-iodo-1-methylcyclohexa-1,3-diene
SMILESCC1=C(I)C=CCC1
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h3,5H,2,4H2,1H3
InChIKeyVYBSRQUKVBJPPK-UHFFFAOYSA-N
MW220.05 g/mol
LogP3.05
Rot. Bonds

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

2-iodo-1-methylcyclohexa-1,3-diene (PubChem CID 527553) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is 2-iodo-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-iodo-1-methylcyclohexa-1,3-diene
PubChem CID527553
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name2-iodo-1-methylcyclohexa-1,3-diene
SMILESCC1=C(I)C=CCC1
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h3,5H,2,4H2,1H3
InChIKeyVYBSRQUKVBJPPK-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Methylcyclohexa-1,3-diene
CID 121731
2-Methyl-1,3-cyclohexadiene
CID 73885
(2-Methylprop-1-enyl)-cyclohexa-1,3-diene
CID 523863
1-[(E)-2-iodoethenyl]cyclohexene
CID 10879043
1-Butyl-6-iodocyclohepta-1,3,5-triene
CID 12752699
1-Iodo-6-prop-2-enylcyclohepta-1,3,5-triene
CID 13382533
2-Propyl-cyclohexa-1,3-diene
CID 14290341
1,2-Dimethylcyclohexa-1,3-diene
CID 15336278
1-Iodo-3-methylenecyclohex-1-ene
CID 21292189
Iodo-4-methyl-3,5-hexadiene
CID 53950976
(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene
CID 134856403
2-Ethenyl-1-methylcyclohexa-1,3-diene
CID 134973454

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-iodo-1-methylcyclohexa-1,3-diene (CID 527553) is 2-iodo-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-iodo-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-iodo-1-methylcyclohexa-1,3-diene is CC1=C(I)C=CCC1.
What is the InChIKey of 2-iodo-1-methylcyclohexa-1,3-diene?
The InChIKey is VYBSRQUKVBJPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h3,5H,2,4H2,1H3.
What are the key properties of 2-iodo-1-methylcyclohexa-1,3-diene?
2-iodo-1-methylcyclohexa-1,3-diene has a molecular weight of 220.05 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 527553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).