1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole

C13H19NO — CID 122210754

IUPAC1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
SMILESC=COCCn1ccc2c1CCCCC2
InChIInChI=1S/C13H19NO/c1-2-15-11-10-14-9-8-12-6-4-3-5-7-13(12)14/h2,8-9H,1,3-7,10-11H2
InChIKeyNDOYHCPHDYHVLL-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.92
Rot. Bonds4

About 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole

1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole (PubChem CID 122210754) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
PubChem CID122210754
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
SMILESC=COCCn1ccc2c1CCCCC2
InChIInChI=1S/C13H19NO/c1-2-15-11-10-14-9-8-12-6-4-3-5-7-13(12)14/h2,8-9H,1,3-7,10-11H2
InChIKeyNDOYHCPHDYHVLL-UHFFFAOYSA-N
XLogP2.92
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
The IUPAC name of 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole (CID 122210754) is 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole.
What is the SMILES notation for 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
The canonical SMILES for 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole is C=COCCn1ccc2c1CCCCC2.
What is the InChIKey of 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
The InChIKey is NDOYHCPHDYHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-15-11-10-14-9-8-12-6-4-3-5-7-13(12)14/h2,8-9H,1,3-7,10-11H2.
What are the key properties of 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole has a molecular weight of 205.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole is sourced from PubChem (CID 122210754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).