2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole

C12H17N — CID 151837889

IUPAC2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole
SMILESCC=CC=Cc1[nH]c(C)c(C)c1C
InChIInChI=1S/C12H17N/c1-5-6-7-8-12-10(3)9(2)11(4)13-12/h5-8,13H,1-4H3
InChIKeySGAUBVHZFWJAQL-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.53
Rot. Bonds2

About 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole

2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole (PubChem CID 151837889) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole.

Molecular Properties

Compound Name2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole
PubChem CID151837889
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole
SMILESCC=CC=Cc1[nH]c(C)c(C)c1C
InChIInChI=1S/C12H17N/c1-5-6-7-8-12-10(3)9(2)11(4)13-12/h5-8,13H,1-4H3
InChIKeySGAUBVHZFWJAQL-UHFFFAOYSA-N
XLogP3.53
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole?
The IUPAC name of 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole (CID 151837889) is 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole.
What is the SMILES notation for 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole?
The canonical SMILES for 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole is CC=CC=Cc1[nH]c(C)c(C)c1C.
What is the InChIKey of 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole?
The InChIKey is SGAUBVHZFWJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-5-6-7-8-12-10(3)9(2)11(4)13-12/h5-8,13H,1-4H3.
What are the key properties of 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole?
2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole has a molecular weight of 175.28 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-5-penta-1,3-dienyl-1H-pyrrole is sourced from PubChem (CID 151837889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).