2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine

C18H17IN2 — CID 71084708

IUPAC2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine
SMILESCc1cccc(-c2cncc(C3=CC[C@](C)(I)C=C3)n2)c1
InChIInChI=1S/C18H17IN2/c1-13-4-3-5-15(10-13)17-12-20-11-16(21-17)14-6-8-18(2,19)9-7-14/h3-8,10-12H,9H2,1-2H3/t18-/m1/s1
InChIKeyORIRRWZFJGSIDN-GOSISDBHSA-N
MW388.25 g/mol
LogP4.99
Rot. Bonds2

About 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine

2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine (PubChem CID 71084708) has the molecular formula C18H17IN2 and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine.

Molecular Properties

Compound Name2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine
PubChem CID71084708
Molecular FormulaC18H17IN2
Molecular Weight388.25 g/mol
Exact Mass388.04
IUPAC Name2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine
SMILESCc1cccc(-c2cncc(C3=CC[C@](C)(I)C=C3)n2)c1
InChIInChI=1S/C18H17IN2/c1-13-4-3-5-15(10-13)17-12-20-11-16(21-17)14-6-8-18(2,19)9-7-14/h3-8,10-12H,9H2,1-2H3/t18-/m1/s1
InChIKeyORIRRWZFJGSIDN-GOSISDBHSA-N
XLogP4.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine?
The IUPAC name of 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine (CID 71084708) is 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine.
What is the SMILES notation for 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine?
The canonical SMILES for 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine is Cc1cccc(-c2cncc(C3=CC[C@](C)(I)C=C3)n2)c1.
What is the InChIKey of 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine?
The InChIKey is ORIRRWZFJGSIDN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17IN2/c1-13-4-3-5-15(10-13)17-12-20-11-16(21-17)14-6-8-18(2,19)9-7-14/h3-8,10-12H,9H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine?
2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine has a molecular weight of 388.25 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-iodo-4-methylcyclohexa-1,5-dien-1-yl]-6-(3-methylphenyl)pyrazine is sourced from PubChem (CID 71084708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).