2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole

C9H11N — CID 89218252

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole
SMILESC=C/C=C\c1[nH]ccc1C
InChIInChI=1S/C9H11N/c1-3-4-5-9-8(2)6-7-10-9/h3-7,10H,1H2,2H3/b5-4-
InChIKeyBVWDHFFHXQTQFH-PLNGDYQASA-N
MW133.19 g/mol
LogP2.52
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole

2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole (PubChem CID 89218252) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole
PubChem CID89218252
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole
SMILESC=C/C=C\c1[nH]ccc1C
InChIInChI=1S/C9H11N/c1-3-4-5-9-8(2)6-7-10-9/h3-7,10H,1H2,2H3/b5-4-
InChIKeyBVWDHFFHXQTQFH-PLNGDYQASA-N
XLogP2.52
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.52
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-methyl-1H-pyrrole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole (CID 89218252) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole is C=C/C=C\c1[nH]ccc1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole?
The InChIKey is BVWDHFFHXQTQFH-PLNGDYQASA-N. The full InChI is InChI=1S/C9H11N/c1-3-4-5-9-8(2)6-7-10-9/h3-7,10H,1H2,2H3/b5-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole?
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole has a molecular weight of 133.19 g/mol, XLogP of 2.52, 2 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-methyl-1H-pyrrole is sourced from PubChem (CID 89218252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).