3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine

C19H18IN — CID 70670335

IUPAC3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine
SMILESCC1=C(c2cccc(-c3cccnc3)c2)C[C@](C)(I)C=C1
InChIInChI=1S/C19H18IN/c1-14-8-9-19(2,20)12-18(14)16-6-3-5-15(11-16)17-7-4-10-21-13-17/h3-11,13H,12H2,1-2H3/t19-/m1/s1
InChIKeyFBTIATOJHFIYFZ-LJQANCHMSA-N
MW387.26 g/mol
LogP5.68
Rot. Bonds2

About 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine

3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine (PubChem CID 70670335) has the molecular formula C19H18IN and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine
PubChem CID70670335
Molecular FormulaC19H18IN
Molecular Weight387.26 g/mol
Exact Mass387.05
IUPAC Name3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine
SMILESCC1=C(c2cccc(-c3cccnc3)c2)C[C@](C)(I)C=C1
InChIInChI=1S/C19H18IN/c1-14-8-9-19(2,20)12-18(14)16-6-3-5-15(11-16)17-7-4-10-21-13-17/h3-11,13H,12H2,1-2H3/t19-/m1/s1
InChIKeyFBTIATOJHFIYFZ-LJQANCHMSA-N
XLogP5.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine?
The IUPAC name of 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine (CID 70670335) is 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine is CC1=C(c2cccc(-c3cccnc3)c2)C[C@](C)(I)C=C1.
What is the InChIKey of 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine?
The InChIKey is FBTIATOJHFIYFZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18IN/c1-14-8-9-19(2,20)12-18(14)16-6-3-5-15(11-16)17-7-4-10-21-13-17/h3-11,13H,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine?
3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine has a molecular weight of 387.26 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5S)-5-iodo-2,5-dimethylcyclohexa-1,3-dien-1-yl]phenyl]pyridine is sourced from PubChem (CID 70670335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).