2-methyl-2-prop-2-enylpyrrole

C8H11N — CID 123365814

IUPAC2-methyl-2-prop-2-enylpyrrole
SMILESC=CCC1(C)C=CC=N1
InChIInChI=1S/C8H11N/c1-3-5-8(2)6-4-7-9-8/h3-4,6-7H,1,5H2,2H3
InChIKeyNSUJOFNMRPQGSI-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.96
Rot. Bonds2

About 2-methyl-2-prop-2-enylpyrrole

2-methyl-2-prop-2-enylpyrrole (PubChem CID 123365814) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enylpyrrole.

Molecular Properties

Compound Name2-methyl-2-prop-2-enylpyrrole
PubChem CID123365814
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2-methyl-2-prop-2-enylpyrrole
SMILESC=CCC1(C)C=CC=N1
InChIInChI=1S/C8H11N/c1-3-5-8(2)6-4-7-9-8/h3-4,6-7H,1,5H2,2H3
InChIKeyNSUJOFNMRPQGSI-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.96
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 2-methyl-2-prop-2-enylpyrrole?
The IUPAC name of 2-methyl-2-prop-2-enylpyrrole (CID 123365814) is 2-methyl-2-prop-2-enylpyrrole.
What is the SMILES notation for 2-methyl-2-prop-2-enylpyrrole?
The canonical SMILES for 2-methyl-2-prop-2-enylpyrrole is C=CCC1(C)C=CC=N1.
What is the InChIKey of 2-methyl-2-prop-2-enylpyrrole?
The InChIKey is NSUJOFNMRPQGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-3-5-8(2)6-4-7-9-8/h3-4,6-7H,1,5H2,2H3.
What are the key properties of 2-methyl-2-prop-2-enylpyrrole?
2-methyl-2-prop-2-enylpyrrole has a molecular weight of 121.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enylpyrrole is sourced from PubChem (CID 123365814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).