2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid

C11H10N2O3 — CID 83821857

IUPAC2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)C1=CN(Cc2ccncc2)C(=O)C1
InChIInChI=1S/C11H10N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,7H,5-6H2,(H,15,16)
InChIKeyPVEXGNOVHVTLQW-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.78
Rot. Bonds3

About 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid

2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid (PubChem CID 83821857) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid
PubChem CID83821857
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)C1=CN(Cc2ccncc2)C(=O)C1
InChIInChI=1S/C11H10N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,7H,5-6H2,(H,15,16)
InChIKeyPVEXGNOVHVTLQW-UHFFFAOYSA-N
XLogP0.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 117003157
2-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711258
1-benzyl-4-hydroxy-3H-pyrrol-2-one
CID 141267473
1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83817321
1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83819085
1-(2,2-diphenylacetyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
CID 26359187
(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
6-methyl-4-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylic acid
CID 114038878

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid (CID 83821857) is 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid is O=C(O)C1=CN(Cc2ccncc2)C(=O)C1.
What is the InChIKey of 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid?
The InChIKey is PVEXGNOVHVTLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,7H,5-6H2,(H,15,16).
What are the key properties of 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid?
2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(pyridin-4-ylmethyl)-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83821857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).