2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid

C14H12N2O4 — CID 91151493

IUPAC2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccccn2)[nH]1
InChIInChI=1S/C14H12N2O4/c17-12(8-13(18)14(19)20)11-5-4-10(16-11)7-9-3-1-2-6-15-9/h1-6,16H,7-8H2,(H,19,20)
InChIKeyHAOWULHTDYPQSW-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.23
Rot. Bonds6

About 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid

2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid (PubChem CID 91151493) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid
PubChem CID91151493
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccccn2)[nH]1
InChIInChI=1S/C14H12N2O4/c17-12(8-13(18)14(19)20)11-5-4-10(16-11)7-9-3-1-2-6-15-9/h1-6,16H,7-8H2,(H,19,20)
InChIKeyHAOWULHTDYPQSW-UHFFFAOYSA-N
XLogP1.23
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid
CID 90980033
3-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
CID 131857449
CID 131857449
1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
(3-oxo-4-pyridin-2-ylbutan-2-yl)carbamic acid
CID 67240305
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetic acid
CID 82560133
acetic acid;2-ethylpyridine
CID 70072313
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
[2-(pyridin-2-ylmethyl)-1H-imidazol-5-yl]methanol
CID 63108335
3-[4-(pyridin-2-ylmethyl)phenyl]propanoic acid
CID 19840714

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid (CID 91151493) is 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Cc2ccccn2)[nH]1.
What is the InChIKey of 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid?
The InChIKey is HAOWULHTDYPQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-12(8-13(18)14(19)20)11-5-4-10(16-11)7-9-3-1-2-6-15-9/h1-6,16H,7-8H2,(H,19,20).
What are the key properties of 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid?
2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid is sourced from PubChem (CID 91151493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).