3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene

C9H12I- — CID 163718956

IUPAC3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene
SMILESC=C1C=C(C)C=C([I-]C)C1
InChIInChI=1S/C9H12I/c1-7-4-8(2)6-9(5-7)10-3/h4,6H,1,5H2,2-3H3/q-1
InChIKeyKLFYJRHMKULGQG-UHFFFAOYSA-N
MW247.10 g/mol
LogP-0.50
Rot. Bonds1

About 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene

3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene (PubChem CID 163718956) has the molecular formula C9H12I- and a molecular weight of 247.10 g/mol. Its IUPAC name is 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene
PubChem CID163718956
Molecular FormulaC9H12I-
Molecular Weight247.10 g/mol
Exact Mass247.00
IUPAC Name3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene
SMILESC=C1C=C(C)C=C([I-]C)C1
InChIInChI=1S/C9H12I/c1-7-4-8(2)6-9(5-7)10-3/h4,6H,1,5H2,2-3H3/q-1
InChIKeyKLFYJRHMKULGQG-UHFFFAOYSA-N
XLogP-0.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 5-0.50
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'}

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Related Compounds

5-methylidene-2-methyliodanuidylcyclopenta-1,3-diene
CID 163460635
1-methyl-3-methylidenecyclooctene
CID 123505794
3-methyl-5-methylidene-2H-pyran
CID 23558492
2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 10654267
(1Z)-1-methyl-3-methylidenecyclotridecene
CID 164947331
6,7-ditert-butyl-3-methylidene-4H-naphthalen-1-ol
CID 159185884
2-methyl-4-methylidenecyclohexa-1,5-dien-1-ol
CID 154540203
2,4-dimethylidene-1,6-di(propan-2-yl)pyridine
CID 134464269
methane;2-methyl-5-methylidenecyclopenta-1,3-diene
CID 142180985
3-methyl-5-methylidenecyclohex-3-en-1-ol
CID 164956597
1-methyl-4-(3-methylcyclopenta-1,3-dien-1-yl)-5-methylidenecyclopenta-1,3-diene
CID 156752582
5-(1-aminoethenyl)-3-methyl-7-methylidene-8H-naphthalen-2-ol
CID 170233827

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene?
The IUPAC name of 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene (CID 163718956) is 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene.
What is the SMILES notation for 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene?
The canonical SMILES for 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene is C=C1C=C(C)C=C([I-]C)C1.
What is the InChIKey of 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene?
The InChIKey is KLFYJRHMKULGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12I/c1-7-4-8(2)6-9(5-7)10-3/h4,6H,1,5H2,2-3H3/q-1.
What are the key properties of 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene?
3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene has a molecular weight of 247.10 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylidene-1-methyliodanuidylcyclohexa-1,3-diene is sourced from PubChem (CID 163718956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).