(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene

C9H13I — CID 163922499

IUPAC(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(I)=C(C)[C@H](C)C1
InChIInChI=1S/C9H13I/c1-6-4-7(2)8(3)9(10)5-6/h5,7H,4H2,1-3H3/t7-/m1/s1
InChIKeyRBPVDYZZFUBFSB-SSDOTTSWSA-N
MW248.11 g/mol
LogP3.68
Rot. Bonds

About (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene

(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene (PubChem CID 163922499) has the molecular formula C9H13I and a molecular weight of 248.11 g/mol. Its IUPAC name is (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene
PubChem CID163922499
Molecular FormulaC9H13I
Molecular Weight248.11 g/mol
Exact Mass248.01
IUPAC Name(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(I)=C(C)[C@H](C)C1
InChIInChI=1S/C9H13I/c1-6-4-7(2)8(3)9(10)5-6/h5,7H,4H2,1-3H3/t7-/m1/s1
InChIKeyRBPVDYZZFUBFSB-SSDOTTSWSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene (CID 163922499) is (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene is CC1=CC(I)=C(C)[C@H](C)C1.
What is the InChIKey of (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene?
The InChIKey is RBPVDYZZFUBFSB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13I/c1-6-4-7(2)8(3)9(10)5-6/h5,7H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene?
(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene has a molecular weight of 248.11 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 163922499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).