3,3,5-trimethyl-1,2-dihydropyrrole

C7H13N — CID 12647060

IUPAC3,3,5-trimethyl-1,2-dihydropyrrole
SMILESCC1=CC(C)(C)CN1
InChIInChI=1S/C7H13N/c1-6-4-7(2,3)5-8-6/h4,8H,5H2,1-3H3
InChIKeyCKDJBUNYUFXHRK-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.52
Rot. Bonds

About 3,3,5-trimethyl-1,2-dihydropyrrole

3,3,5-trimethyl-1,2-dihydropyrrole (PubChem CID 12647060) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,2-dihydropyrrole.

Molecular Properties

Compound Name3,3,5-trimethyl-1,2-dihydropyrrole
PubChem CID12647060
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name3,3,5-trimethyl-1,2-dihydropyrrole
SMILESCC1=CC(C)(C)CN1
InChIInChI=1S/C7H13N/c1-6-4-7(2,3)5-8-6/h4,8H,5H2,1-3H3
InChIKeyCKDJBUNYUFXHRK-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1,2-dihydropyrrole?
The IUPAC name of 3,3,5-trimethyl-1,2-dihydropyrrole (CID 12647060) is 3,3,5-trimethyl-1,2-dihydropyrrole.
What is the SMILES notation for 3,3,5-trimethyl-1,2-dihydropyrrole?
The canonical SMILES for 3,3,5-trimethyl-1,2-dihydropyrrole is CC1=CC(C)(C)CN1.
What is the InChIKey of 3,3,5-trimethyl-1,2-dihydropyrrole?
The InChIKey is CKDJBUNYUFXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-6-4-7(2,3)5-8-6/h4,8H,5H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1,2-dihydropyrrole?
3,3,5-trimethyl-1,2-dihydropyrrole has a molecular weight of 111.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,2-dihydropyrrole is sourced from PubChem (CID 12647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).