3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid

C10H13NO2 — CID 79726907

IUPAC3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid
SMILESCCn1ccc(C=C(C)C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-3-11-5-4-9(7-11)6-8(2)10(12)13/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyRAVCIUKCDLKVOY-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.00
Rot. Bonds3

About 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid

3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 79726907) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid
PubChem CID79726907
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid
SMILESCCn1ccc(C=C(C)C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-3-11-5-4-9(7-11)6-8(2)10(12)13/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyRAVCIUKCDLKVOY-UHFFFAOYSA-N
XLogP2.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.00
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 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid (CID 79726907) is 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid is CCn1ccc(C=C(C)C(=O)O)c1.
What is the InChIKey of 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is RAVCIUKCDLKVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-11-5-4-9(7-11)6-8(2)10(12)13/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid?
3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 179.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 79726907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).