1-propan-2-yl-2,5-dihydropyrrole

C7H13N — CID 19819729

IUPAC1-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)N1CC=CC1
InChIInChI=1S/C7H13N/c1-7(2)8-5-3-4-6-8/h3-4,7H,5-6H2,1-2H3
InChIKeyMXJXGVAHWNWPHD-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.27
Rot. Bonds1

About 1-propan-2-yl-2,5-dihydropyrrole

1-propan-2-yl-2,5-dihydropyrrole (PubChem CID 19819729) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-propan-2-yl-2,5-dihydropyrrole
PubChem CID19819729
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)N1CC=CC1
InChIInChI=1S/C7H13N/c1-7(2)8-5-3-4-6-8/h3-4,7H,5-6H2,1-2H3
InChIKeyMXJXGVAHWNWPHD-UHFFFAOYSA-N
XLogP1.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.27
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-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of 1-propan-2-yl-2,5-dihydropyrrole (CID 19819729) is 1-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for 1-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for 1-propan-2-yl-2,5-dihydropyrrole is CC(C)N1CC=CC1.
What is the InChIKey of 1-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is MXJXGVAHWNWPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-7(2)8-5-3-4-6-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-2,5-dihydropyrrole?
1-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 111.19 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 19819729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).