1,3,3-trimethyl-2H-pyrrole

C7H13N — CID 19800215

IUPAC1,3,3-trimethyl-2H-pyrrole
SMILESCN1C=CC(C)(C)C1
InChIInChI=1S/C7H13N/c1-7(2)4-5-8(3)6-7/h4-5H,6H2,1-3H3
InChIKeyBQFFAFBYBKQXLY-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.47
Rot. Bonds

About 1,3,3-trimethyl-2H-pyrrole

1,3,3-trimethyl-2H-pyrrole (PubChem CID 19800215) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1,3,3-trimethyl-2H-pyrrole.

Molecular Properties

Compound Name1,3,3-trimethyl-2H-pyrrole
PubChem CID19800215
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1,3,3-trimethyl-2H-pyrrole
SMILESCN1C=CC(C)(C)C1
InChIInChI=1S/C7H13N/c1-7(2)4-5-8(3)6-7/h4-5H,6H2,1-3H3
InChIKeyBQFFAFBYBKQXLY-UHFFFAOYSA-N
XLogP1.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2H-pyrrole?
The IUPAC name of 1,3,3-trimethyl-2H-pyrrole (CID 19800215) is 1,3,3-trimethyl-2H-pyrrole.
What is the SMILES notation for 1,3,3-trimethyl-2H-pyrrole?
The canonical SMILES for 1,3,3-trimethyl-2H-pyrrole is CN1C=CC(C)(C)C1.
What is the InChIKey of 1,3,3-trimethyl-2H-pyrrole?
The InChIKey is BQFFAFBYBKQXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-7(2)4-5-8(3)6-7/h4-5H,6H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-2H-pyrrole?
1,3,3-trimethyl-2H-pyrrole has a molecular weight of 111.19 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2H-pyrrole is sourced from PubChem (CID 19800215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).