2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole

C16H19N — CID 134388303

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole
SMILESC=C/C=C(\C=C/C)C1=NC2=CCCCC=C2C1
InChIInChI=1S/C16H19N/c1-3-8-13(9-4-2)16-12-14-10-6-5-7-11-15(14)17-16/h3-4,8-11H,1,5-7,12H2,2H3/b9-4-,13-8+
InChIKeyUSRZNOFPEIAMMF-NTHABNPXSA-N
MW225.34 g/mol
LogP4.51
Rot. Bonds3

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole (PubChem CID 134388303) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole
PubChem CID134388303
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole
SMILESC=C/C=C(\C=C/C)C1=NC2=CCCCC=C2C1
InChIInChI=1S/C16H19N/c1-3-8-13(9-4-2)16-12-14-10-6-5-7-11-15(14)17-16/h3-4,8-11H,1,5-7,12H2,2H3/b9-4-,13-8+
InChIKeyUSRZNOFPEIAMMF-NTHABNPXSA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole (CID 134388303) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole is C=C/C=C(\C=C/C)C1=NC2=CCCCC=C2C1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is USRZNOFPEIAMMF-NTHABNPXSA-N. The full InChI is InChI=1S/C16H19N/c1-3-8-13(9-4-2)16-12-14-10-6-5-7-11-15(14)17-16/h3-4,8-11H,1,5-7,12H2,2H3/b9-4-,13-8+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 225.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 134388303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).