3-buta-1,3-dienyl-2-methyl-1H-pyrrole

C9H11N — CID 91256027

IUPAC3-buta-1,3-dienyl-2-methyl-1H-pyrrole
SMILESC=CC=Cc1cc[nH]c1C
InChIInChI=1S/C9H11N/c1-3-4-5-9-6-7-10-8(9)2/h3-7,10H,1H2,2H3
InChIKeyMURYAKQBFQSHCJ-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.52
Rot. Bonds2

About 3-buta-1,3-dienyl-2-methyl-1H-pyrrole

3-buta-1,3-dienyl-2-methyl-1H-pyrrole (PubChem CID 91256027) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3-buta-1,3-dienyl-2-methyl-1H-pyrrole.

Molecular Properties

Compound Name3-buta-1,3-dienyl-2-methyl-1H-pyrrole
PubChem CID91256027
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3-buta-1,3-dienyl-2-methyl-1H-pyrrole
SMILESC=CC=Cc1cc[nH]c1C
InChIInChI=1S/C9H11N/c1-3-4-5-9-6-7-10-8(9)2/h3-7,10H,1H2,2H3
InChIKeyMURYAKQBFQSHCJ-UHFFFAOYSA-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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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole
CID 89218252
3-[(Z)-4-fluoro-3-methylidenepent-1-enyl]-2-methyl-1H-pyrrole
CID 153376226
4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde
CID 155123004
2-[(1Z)-buta-1,3-dienyl]-6-iodoaniline
CID 89086093
4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine
CID 138552173
[2-[(1E)-buta-1,3-dienyl]-4-methylphenyl]methanol
CID 141492715
2-[(1E)-buta-1,3-dienyl]aniline
CID 12715427
ethane;3-ethenyl-1H-pyrrol-2-amine
CID 178089046
2,3-dimethyl-1H-pyrrole;ethane
CID 91612743
3-ethenylsulfanyl-2-methyl-1H-pyridin-4-one
CID 143455098
1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene
CID 155007916
3-[(1Z)-buta-1,3-dienyl]-1-(2-chloroethyl)-2-methylpyrrole
CID 89071325

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dienyl-2-methyl-1H-pyrrole?
The IUPAC name of 3-buta-1,3-dienyl-2-methyl-1H-pyrrole (CID 91256027) is 3-buta-1,3-dienyl-2-methyl-1H-pyrrole.
What is the SMILES notation for 3-buta-1,3-dienyl-2-methyl-1H-pyrrole?
The canonical SMILES for 3-buta-1,3-dienyl-2-methyl-1H-pyrrole is C=CC=Cc1cc[nH]c1C.
What is the InChIKey of 3-buta-1,3-dienyl-2-methyl-1H-pyrrole?
The InChIKey is MURYAKQBFQSHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-3-4-5-9-6-7-10-8(9)2/h3-7,10H,1H2,2H3.
What are the key properties of 3-buta-1,3-dienyl-2-methyl-1H-pyrrole?
3-buta-1,3-dienyl-2-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 3-buta-1,3-dienyl-2-methyl-1H-pyrrole is sourced from PubChem (CID 91256027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).