3,4-dimethyl-2-prop-2-enyl-1H-pyrrole

C9H13N — CID 174480670

IUPAC3,4-dimethyl-2-prop-2-enyl-1H-pyrrole
SMILESC=CCc1[nH]cc(C)c1C
InChIInChI=1S/C9H13N/c1-4-5-9-8(3)7(2)6-10-9/h4,6,10H,1,5H2,2-3H3
InChIKeyWLAYUSGGUNNNAX-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.36
Rot. Bonds2

About 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole

3,4-dimethyl-2-prop-2-enyl-1H-pyrrole (PubChem CID 174480670) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole.

Molecular Properties

Compound Name3,4-dimethyl-2-prop-2-enyl-1H-pyrrole
PubChem CID174480670
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3,4-dimethyl-2-prop-2-enyl-1H-pyrrole
SMILESC=CCc1[nH]cc(C)c1C
InChIInChI=1S/C9H13N/c1-4-5-9-8(3)7(2)6-10-9/h4,6,10H,1,5H2,2-3H3
InChIKeyWLAYUSGGUNNNAX-UHFFFAOYSA-N
XLogP2.36
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole?
The IUPAC name of 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole (CID 174480670) is 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole.
What is the SMILES notation for 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole?
The canonical SMILES for 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole is C=CCc1[nH]cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole?
The InChIKey is WLAYUSGGUNNNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-4-5-9-8(3)7(2)6-10-9/h4,6,10H,1,5H2,2-3H3.
What are the key properties of 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole?
3,4-dimethyl-2-prop-2-enyl-1H-pyrrole has a molecular weight of 135.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-prop-2-enyl-1H-pyrrole is sourced from PubChem (CID 174480670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).