2,2,4-trimethyl-1,3-dihydropyrrole

C7H13N — CID 154530393

IUPAC2,2,4-trimethyl-1,3-dihydropyrrole
SMILESCC1=CNC(C)(C)C1
InChIInChI=1S/C7H13N/c1-6-4-7(2,3)8-5-6/h5,8H,4H2,1-3H3
InChIKeyQCMZDDKGPRZILQ-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.66
Rot. Bonds

About 2,2,4-trimethyl-1,3-dihydropyrrole

2,2,4-trimethyl-1,3-dihydropyrrole (PubChem CID 154530393) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dihydropyrrole.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dihydropyrrole
PubChem CID154530393
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name2,2,4-trimethyl-1,3-dihydropyrrole
SMILESCC1=CNC(C)(C)C1
InChIInChI=1S/C7H13N/c1-6-4-7(2,3)8-5-6/h5,8H,4H2,1-3H3
InChIKeyQCMZDDKGPRZILQ-UHFFFAOYSA-N
XLogP1.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-dihydropyrrole?
The IUPAC name of 2,2,4-trimethyl-1,3-dihydropyrrole (CID 154530393) is 2,2,4-trimethyl-1,3-dihydropyrrole.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dihydropyrrole?
The canonical SMILES for 2,2,4-trimethyl-1,3-dihydropyrrole is CC1=CNC(C)(C)C1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dihydropyrrole?
The InChIKey is QCMZDDKGPRZILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-6-4-7(2,3)8-5-6/h5,8H,4H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-dihydropyrrole?
2,2,4-trimethyl-1,3-dihydropyrrole has a molecular weight of 111.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-dihydropyrrole is sourced from PubChem (CID 154530393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).