2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole

C15H18IN — CID 142587560

IUPAC2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole
SMILESCC1(C)C=CC=C2N=C(/C=C/I)C(C)(C)C2=C1
InChIInChI=1S/C15H18IN/c1-14(2)8-5-6-12-11(10-14)15(3,4)13(17-12)7-9-16/h5-10H,1-4H3/b9-7+
InChIKeyITAJTSJGSQFAKC-VQHVLOKHSA-N
MW339.22 g/mol
LogP4.82
Rot. Bonds1

About 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole

2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole (PubChem CID 142587560) has the molecular formula C15H18IN and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole
PubChem CID142587560
Molecular FormulaC15H18IN
Molecular Weight339.22 g/mol
Exact Mass339.05
IUPAC Name2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole
SMILESCC1(C)C=CC=C2N=C(/C=C/I)C(C)(C)C2=C1
InChIInChI=1S/C15H18IN/c1-14(2)8-5-6-12-11(10-14)15(3,4)13(17-12)7-9-16/h5-10H,1-4H3/b9-7+
InChIKeyITAJTSJGSQFAKC-VQHVLOKHSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole?
The IUPAC name of 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole (CID 142587560) is 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole.
What is the SMILES notation for 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole?
The canonical SMILES for 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole is CC1(C)C=CC=C2N=C(/C=C/I)C(C)(C)C2=C1.
What is the InChIKey of 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole?
The InChIKey is ITAJTSJGSQFAKC-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H18IN/c1-14(2)8-5-6-12-11(10-14)15(3,4)13(17-12)7-9-16/h5-10H,1-4H3/b9-7+.
What are the key properties of 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole?
2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole has a molecular weight of 339.22 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole is sourced from PubChem (CID 142587560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).