1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole

C14H17N — CID 129015104

IUPAC1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole
SMILESC=C(/C=C\C)N1CCC2=C1CC=CC=C2
InChIInChI=1S/C14H17N/c1-3-7-12(2)15-11-10-13-8-5-4-6-9-14(13)15/h3-8H,2,9-11H2,1H3/b7-3-
InChIKeyYQEKOYHAAYOZHU-CLTKARDFSA-N
MW199.30 g/mol
LogP3.55
Rot. Bonds2

About 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole

1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole (PubChem CID 129015104) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole
PubChem CID129015104
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole
SMILESC=C(/C=C\C)N1CCC2=C1CC=CC=C2
InChIInChI=1S/C14H17N/c1-3-7-12(2)15-11-10-13-8-5-4-6-9-14(13)15/h3-8H,2,9-11H2,1H3/b7-3-
InChIKeyYQEKOYHAAYOZHU-CLTKARDFSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.55
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 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole?
The IUPAC name of 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole (CID 129015104) is 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole.
What is the SMILES notation for 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole?
The canonical SMILES for 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole is C=C(/C=C\C)N1CCC2=C1CC=CC=C2.
What is the InChIKey of 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole?
The InChIKey is YQEKOYHAAYOZHU-CLTKARDFSA-N. The full InChI is InChI=1S/C14H17N/c1-3-7-12(2)15-11-10-13-8-5-4-6-9-14(13)15/h3-8H,2,9-11H2,1H3/b7-3-.
What are the key properties of 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole?
1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole has a molecular weight of 199.30 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-penta-1,3-dien-2-yl]-3,8-dihydro-2H-cyclohepta[b]pyrrole is sourced from PubChem (CID 129015104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).