1-but-3-enylpyrrole-3-carboxylic acid

C9H11NO2 — CID 79104387

IUPAC1-but-3-enylpyrrole-3-carboxylic acid
SMILESC=CCCn1ccc(C(=O)O)c1
InChIInChI=1S/C9H11NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h2,4,6-7H,1,3,5H2,(H,11,12)
InChIKeyGLZXSSRRFIWKSV-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.76
Rot. Bonds4

About 1-but-3-enylpyrrole-3-carboxylic acid

1-but-3-enylpyrrole-3-carboxylic acid (PubChem CID 79104387) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-but-3-enylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enylpyrrole-3-carboxylic acid
PubChem CID79104387
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-but-3-enylpyrrole-3-carboxylic acid
SMILESC=CCCn1ccc(C(=O)O)c1
InChIInChI=1S/C9H11NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h2,4,6-7H,1,3,5H2,(H,11,12)
InChIKeyGLZXSSRRFIWKSV-UHFFFAOYSA-N
XLogP1.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propylpyrrole-3-carboxylic acid
CID 70182484
1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
CID 121200079
1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid
CID 79103695
1-but-3-ynylpyrrole-3-carboxylic acid
CID 79103604
cyclopropyl-(1-pent-4-enylpyrrol-3-yl)methanone
CID 79097491
1-(2-pyrazol-1-ylethyl)pyrrole-3-carboxylic acid
CID 79103703
1-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 79009204
1-(1-prop-2-enylpyrrol-3-yl)ethanone
CID 79002419
1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
CID 79103700
1-[3-(2-methoxyethoxy)propyl]pyrrole-3-carboxylic acid
CID 103410362
1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid
CID 167442409
1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 84756278

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylpyrrole-3-carboxylic acid?
The IUPAC name of 1-but-3-enylpyrrole-3-carboxylic acid (CID 79104387) is 1-but-3-enylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-but-3-enylpyrrole-3-carboxylic acid is C=CCCn1ccc(C(=O)O)c1.
What is the InChIKey of 1-but-3-enylpyrrole-3-carboxylic acid?
The InChIKey is GLZXSSRRFIWKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h2,4,6-7H,1,3,5H2,(H,11,12).
What are the key properties of 1-but-3-enylpyrrole-3-carboxylic acid?
1-but-3-enylpyrrole-3-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylpyrrole-3-carboxylic acid is sourced from PubChem (CID 79104387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).