(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C17H19NO2 — CID 16769598

IUPAC(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1C
InChIInChI=1S/C17H19NO2/c1-11-6-5-7-16(13(11)3)18-12(2)10-15(14(18)4)8-9-17(19)20/h5-10H,1-4H3,(H,19,20)/b9-8+
InChIKeyUSUUYGQOIPZCER-CMDGGOBGSA-N
MW269.34 g/mol
LogP3.81
Rot. Bonds3

About (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 16769598) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID16769598
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1C
InChIInChI=1S/C17H19NO2/c1-11-6-5-7-16(13(11)3)18-12(2)10-15(14(18)4)8-9-17(19)20/h5-10H,1-4H3,(H,19,20)/b9-8+
InChIKeyUSUUYGQOIPZCER-CMDGGOBGSA-N
XLogP3.81
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 16769598) is (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is Cc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1C.
What is the InChIKey of (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is USUUYGQOIPZCER-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-6-5-7-16(13(11)3)18-12(2)10-15(14(18)4)8-9-17(19)20/h5-10H,1-4H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 16769598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).