4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene

C20H21ClIN — CID 142066431

IUPAC4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
SMILESCCN1I=C(C=Cc2ccccc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C20H21ClIN/c1-4-23-18-12-8-6-10-16(18)20(2,3)19(22-23)14-13-15-9-5-7-11-17(15)21/h5-14H,4H2,1-3H3
InChIKeyNSGQBJNJGYTYJG-UHFFFAOYSA-N
MW437.75 g/mol
LogP6.23
Rot. Bonds3

About 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene

4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene (PubChem CID 142066431) has the molecular formula C20H21ClIN and a molecular weight of 437.75 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
PubChem CID142066431
Molecular FormulaC20H21ClIN
Molecular Weight437.75 g/mol
Exact Mass437.04
IUPAC Name4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
SMILESCCN1I=C(C=Cc2ccccc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C20H21ClIN/c1-4-23-18-12-8-6-10-16(18)20(2,3)19(22-23)14-13-15-9-5-7-11-17(15)21/h5-14H,4H2,1-3H3
InChIKeyNSGQBJNJGYTYJG-UHFFFAOYSA-N
XLogP6.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
The IUPAC name of 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene (CID 142066431) is 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene.
What is the SMILES notation for 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
The canonical SMILES for 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene is CCN1I=C(C=Cc2ccccc2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
The InChIKey is NSGQBJNJGYTYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClIN/c1-4-23-18-12-8-6-10-16(18)20(2,3)19(22-23)14-13-15-9-5-7-11-17(15)21/h5-14H,4H2,1-3H3.
What are the key properties of 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene has a molecular weight of 437.75 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)ethenyl]-2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene is sourced from PubChem (CID 142066431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).