6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C18H18N2O4 — CID 71285022

IUPAC6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CC=CC3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C18H18N2O4/c1-2-13-15(19-17(22)14(16(13)21)18(23)24)11-5-7-12(8-6-11)20-9-3-4-10-20/h3-8H,2,9-10H2,1H3,(H,23,24)(H2,19,21,22)
InChIKeyXLPFEKSOCDBXBN-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.38
Rot. Bonds4

About 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71285022) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71285022
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CC=CC3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C18H18N2O4/c1-2-13-15(19-17(22)14(16(13)21)18(23)24)11-5-7-12(8-6-11)20-9-3-4-10-20/h3-8H,2,9-10H2,1H3,(H,23,24)(H2,19,21,22)
InChIKeyXLPFEKSOCDBXBN-UHFFFAOYSA-N
XLogP2.38
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71285022) is 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3CC=CC3)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is XLPFEKSOCDBXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-13-15(19-17(22)14(16(13)21)18(23)24)11-5-7-12(8-6-11)20-9-3-4-10-20/h3-8H,2,9-10H2,1H3,(H,23,24)(H2,19,21,22).
What are the key properties of 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71285022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).