1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene

C14H19N — CID 174581949

IUPAC1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene
SMILESC=CCC1=CC=CC1.CCn1cccc1
InChIInChI=1S/C8H10.C6H9N/c1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7/h2-4,6H,1,5,7H2;3-6H,2H2,1H3
InChIKeyOPRGJCZBTWOVMA-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.96
Rot. Bonds3

About 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene

1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene (PubChem CID 174581949) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene
PubChem CID174581949
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene
SMILESC=CCC1=CC=CC1.CCn1cccc1
InChIInChI=1S/C8H10.C6H9N/c1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7/h2-4,6H,1,5,7H2;3-6H,2H2,1H3
InChIKeyOPRGJCZBTWOVMA-UHFFFAOYSA-N
XLogP3.96
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene?
The IUPAC name of 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene (CID 174581949) is 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene.
What is the SMILES notation for 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene?
The canonical SMILES for 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene is C=CCC1=CC=CC1.CCn1cccc1.
What is the InChIKey of 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene?
The InChIKey is OPRGJCZBTWOVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H9N/c1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7/h2-4,6H,1,5,7H2;3-6H,2H2,1H3.
What are the key properties of 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene?
1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene has a molecular weight of 201.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene is sourced from PubChem (CID 174581949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).