1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole

C9H13N — CID 67424180

IUPAC1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole
SMILESCC(C)C#CN1CC=CC1
InChIInChI=1S/C9H13N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,9H,6-7H2,1-2H3
InChIKeySPZHNFCROHSYRW-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.48
Rot. Bonds

About 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole

1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole (PubChem CID 67424180) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole
PubChem CID67424180
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole
SMILESCC(C)C#CN1CC=CC1
InChIInChI=1S/C9H13N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,9H,6-7H2,1-2H3
InChIKeySPZHNFCROHSYRW-UHFFFAOYSA-N
XLogP1.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole?
The IUPAC name of 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole (CID 67424180) is 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole is CC(C)C#CN1CC=CC1.
What is the InChIKey of 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole?
The InChIKey is SPZHNFCROHSYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,9H,6-7H2,1-2H3.
What are the key properties of 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole?
1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole has a molecular weight of 135.21 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-1-ynyl)-2,5-dihydropyrrole is sourced from PubChem (CID 67424180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).