2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid

C11H15NO2 — CID 79727019

IUPAC2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid
SMILESCCCn1ccc(C=C(C)C(=O)O)c1
InChIInChI=1S/C11H15NO2/c1-3-5-12-6-4-10(8-12)7-9(2)11(13)14/h4,6-8H,3,5H2,1-2H3,(H,13,14)
InChIKeyQVFJQGKHXRNDFS-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.39
Rot. Bonds4

About 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid

2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid (PubChem CID 79727019) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid
PubChem CID79727019
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid
SMILESCCCn1ccc(C=C(C)C(=O)O)c1
InChIInChI=1S/C11H15NO2/c1-3-5-12-6-4-10(8-12)7-9(2)11(13)14/h4,6-8H,3,5H2,1-2H3,(H,13,14)
InChIKeyQVFJQGKHXRNDFS-UHFFFAOYSA-N
XLogP2.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid (CID 79727019) is 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid is CCCn1ccc(C=C(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
The InChIKey is QVFJQGKHXRNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-5-12-6-4-10(8-12)7-9(2)11(13)14/h4,6-8H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-propylpyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 79727019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).