2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole

C13H17N — CID 87093577

IUPAC2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole
SMILESC=CC1=NC(/C=C\C=C/C)=CC1(C)C
InChIInChI=1S/C13H17N/c1-5-7-8-9-11-10-13(3,4)12(6-2)14-11/h5-10H,2H2,1,3-4H3/b7-5-,9-8-
InChIKeyMLLBRRQLKITPEX-PJHABFGRSA-N
MW187.29 g/mol
LogP3.67
Rot. Bonds3

About 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole

2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole (PubChem CID 87093577) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole.

Molecular Properties

Compound Name2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole
PubChem CID87093577
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole
SMILESC=CC1=NC(/C=C\C=C/C)=CC1(C)C
InChIInChI=1S/C13H17N/c1-5-7-8-9-11-10-13(3,4)12(6-2)14-11/h5-10H,2H2,1,3-4H3/b7-5-,9-8-
InChIKeyMLLBRRQLKITPEX-PJHABFGRSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.67
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-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole?
The IUPAC name of 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole (CID 87093577) is 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole.
What is the SMILES notation for 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole?
The canonical SMILES for 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole is C=CC1=NC(/C=C\C=C/C)=CC1(C)C.
What is the InChIKey of 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole?
The InChIKey is MLLBRRQLKITPEX-PJHABFGRSA-N. The full InChI is InChI=1S/C13H17N/c1-5-7-8-9-11-10-13(3,4)12(6-2)14-11/h5-10H,2H2,1,3-4H3/b7-5-,9-8-.
What are the key properties of 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole?
2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole has a molecular weight of 187.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole is sourced from PubChem (CID 87093577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).