(4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole

C11H19N — CID 3003771

IUPAC(4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole
SMILESCC/C(C)=C1\CC(C)(C)N=C1C
InChIInChI=1S/C11H19N/c1-6-8(2)10-7-11(4,5)12-9(10)3/h6-7H2,1-5H3/b10-8+
InChIKeyCIKOYDSGGAIVHQ-CSKARUKUSA-N
MW165.28 g/mol
LogP3.36
Rot. Bonds1

About (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole

(4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole (PubChem CID 3003771) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole.

Molecular Properties

Compound Name(4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole
PubChem CID3003771
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole
SMILESCC/C(C)=C1\CC(C)(C)N=C1C
InChIInChI=1S/C11H19N/c1-6-8(2)10-7-11(4,5)12-9(10)3/h6-7H2,1-5H3/b10-8+
InChIKeyCIKOYDSGGAIVHQ-CSKARUKUSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole?
The IUPAC name of (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole (CID 3003771) is (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole.
What is the SMILES notation for (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole?
The canonical SMILES for (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole is CC/C(C)=C1\CC(C)(C)N=C1C.
What is the InChIKey of (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole?
The InChIKey is CIKOYDSGGAIVHQ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H19N/c1-6-8(2)10-7-11(4,5)12-9(10)3/h6-7H2,1-5H3/b10-8+.
What are the key properties of (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole?
(4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole has a molecular weight of 165.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole is sourced from PubChem (CID 3003771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).