2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole

C15H17N — CID 12705191

IUPAC2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole
SMILESc1ccc(-c2cc3c([nH]2)CCCCC3)cc1
InChIInChI=1S/C15H17N/c1-3-7-12(8-4-1)15-11-13-9-5-2-6-10-14(13)16-15/h1,3-4,7-8,11,16H,2,5-6,9-10H2
InChIKeyKKTQFYKXZGYVRN-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.95
Rot. Bonds1

About 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole

2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole (PubChem CID 12705191) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole
PubChem CID12705191
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole
SMILESc1ccc(-c2cc3c([nH]2)CCCCC3)cc1
InChIInChI=1S/C15H17N/c1-3-7-12(8-4-1)15-11-13-9-5-2-6-10-14(13)16-15/h1,3-4,7-8,11,16H,2,5-6,9-10H2
InChIKeyKKTQFYKXZGYVRN-UHFFFAOYSA-N
XLogP3.95
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole?
The IUPAC name of 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole (CID 12705191) is 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole?
The canonical SMILES for 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole is c1ccc(-c2cc3c([nH]2)CCCCC3)cc1.
What is the InChIKey of 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole?
The InChIKey is KKTQFYKXZGYVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-3-7-12(8-4-1)15-11-13-9-5-2-6-10-14(13)16-15/h1,3-4,7-8,11,16H,2,5-6,9-10H2.
What are the key properties of 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole?
2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole has a molecular weight of 211.31 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 12705191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).