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

C9H11N — CID 126703556

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole
SMILESC=C/C=C\C1=C(C)N=CC1
InChIInChI=1S/C9H11N/c1-3-4-5-9-6-7-10-8(9)2/h3-5,7H,1,6H2,2H3/b5-4-
InChIKeyBZRWYOATEALHGO-PLNGDYQASA-N
MW133.19 g/mol
LogP2.48
Rot. Bonds2

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

4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole (PubChem CID 126703556) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole
PubChem CID126703556
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole
SMILESC=C/C=C\C1=C(C)N=CC1
InChIInChI=1S/C9H11N/c1-3-4-5-9-6-7-10-8(9)2/h3-5,7H,1,6H2,2H3/b5-4-
InChIKeyBZRWYOATEALHGO-PLNGDYQASA-N
XLogP2.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole (CID 126703556) is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole is C=C/C=C\C1=C(C)N=CC1.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole?
The InChIKey is BZRWYOATEALHGO-PLNGDYQASA-N. The full InChI is InChI=1S/C9H11N/c1-3-4-5-9-6-7-10-8(9)2/h3-5,7H,1,6H2,2H3/b5-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole?
4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole has a molecular weight of 133.19 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-pyrrole is sourced from PubChem (CID 126703556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).