2,5-dimethyl-1-prop-2-enylpyrrole

C9H13N — CID 527543

IUPAC2,5-dimethyl-1-prop-2-enylpyrrole
SMILESC=CCn1c(C)ccc1C
InChIInChI=1S/C9H13N/c1-4-7-10-8(2)5-6-9(10)3/h4-6H,1,7H2,2-3H3
InChIKeyZWPQQVLQEPTZJP-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.29
Rot. Bonds2

About 2,5-dimethyl-1-prop-2-enylpyrrole

2,5-dimethyl-1-prop-2-enylpyrrole (PubChem CID 527543) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,5-dimethyl-1-prop-2-enylpyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-prop-2-enylpyrrole
PubChem CID527543
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,5-dimethyl-1-prop-2-enylpyrrole
SMILESC=CCn1c(C)ccc1C
InChIInChI=1S/C9H13N/c1-4-7-10-8(2)5-6-9(10)3/h4-6H,1,7H2,2-3H3
InChIKeyZWPQQVLQEPTZJP-UHFFFAOYSA-N
XLogP2.29
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.29
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 2,5-dimethyl-1-prop-2-enylpyrrole?
The IUPAC name of 2,5-dimethyl-1-prop-2-enylpyrrole (CID 527543) is 2,5-dimethyl-1-prop-2-enylpyrrole.
What is the SMILES notation for 2,5-dimethyl-1-prop-2-enylpyrrole?
The canonical SMILES for 2,5-dimethyl-1-prop-2-enylpyrrole is C=CCn1c(C)ccc1C.
What is the InChIKey of 2,5-dimethyl-1-prop-2-enylpyrrole?
The InChIKey is ZWPQQVLQEPTZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-4-7-10-8(2)5-6-9(10)3/h4-6H,1,7H2,2-3H3.
What are the key properties of 2,5-dimethyl-1-prop-2-enylpyrrole?
2,5-dimethyl-1-prop-2-enylpyrrole has a molecular weight of 135.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-prop-2-enylpyrrole is sourced from PubChem (CID 527543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).