2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole

C14H17N — CID 166734172

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
SMILESC=C/C=C\c1[nH]c(C)c(/C=C\C)c1C=C
InChIInChI=1S/C14H17N/c1-5-8-10-14-12(7-3)13(9-6-2)11(4)15-14/h5-10,15H,1,3H2,2,4H3/b9-6-,10-8-
InChIKeyYXBJSSIHNWIQMW-PTKGMRGESA-N
MW199.30 g/mol
LogP4.20
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole

2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole (PubChem CID 166734172) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
PubChem CID166734172
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
SMILESC=C/C=C\c1[nH]c(C)c(/C=C\C)c1C=C
InChIInChI=1S/C14H17N/c1-5-8-10-14-12(7-3)13(9-6-2)11(4)15-14/h5-10,15H,1,3H2,2,4H3/b9-6-,10-8-
InChIKeyYXBJSSIHNWIQMW-PTKGMRGESA-N
XLogP4.20
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 54.20
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-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole (CID 166734172) is 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole is C=C/C=C\c1[nH]c(C)c(/C=C\C)c1C=C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole?
The InChIKey is YXBJSSIHNWIQMW-PTKGMRGESA-N. The full InChI is InChI=1S/C14H17N/c1-5-8-10-14-12(7-3)13(9-6-2)11(4)15-14/h5-10,15H,1,3H2,2,4H3/b9-6-,10-8-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole?
2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole has a molecular weight of 199.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole is sourced from PubChem (CID 166734172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).