5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole

C10H13N — CID 5323988

IUPAC5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole
SMILESC#C/C=C/C1=NCC(C)(C)C1
InChIInChI=1S/C10H13N/c1-4-5-6-9-7-10(2,3)8-11-9/h1,5-6H,7-8H2,2-3H3/b6-5+
InChIKeyHSLIAHOBVGEULI-AATRIKPKSA-N
MW147.22 g/mol
LogP2.05
Rot. Bonds1

About 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole

5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole (PubChem CID 5323988) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole
PubChem CID5323988
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole
SMILESC#C/C=C/C1=NCC(C)(C)C1
InChIInChI=1S/C10H13N/c1-4-5-6-9-7-10(2,3)8-11-9/h1,5-6H,7-8H2,2-3H3/b6-5+
InChIKeyHSLIAHOBVGEULI-AATRIKPKSA-N
XLogP2.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-5-ethenyl-2H-pyrrole
CID 58263748
(4Z)-5-ethyl-3,3-dimethyl-4-propylidene-2H-pyrrole
CID 90739607
(4Z)-4-ethylidene-3,3,5-trimethyl-2H-pyrrole
CID 91393204
(Z)-N,2,2-trimethylhept-4-en-6-yn-3-imine
CID 130238736
5-(2,2-dimethylpropyl)-2H-pyrrole
CID 132099625
5-Ethenyl-3,3-dimethyl-2,4-dihydropyrrole
CID 141258836

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole?
The IUPAC name of 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole (CID 5323988) is 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole.
What is the SMILES notation for 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole?
The canonical SMILES for 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole is C#C/C=C/C1=NCC(C)(C)C1.
What is the InChIKey of 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole?
The InChIKey is HSLIAHOBVGEULI-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13N/c1-4-5-6-9-7-10(2,3)8-11-9/h1,5-6H,7-8H2,2-3H3/b6-5+.
What are the key properties of 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole?
5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole has a molecular weight of 147.22 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-en-3-ynyl]-3,3-dimethyl-2,4-dihydropyrrole is sourced from PubChem (CID 5323988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).