5-(4-cyanoanilino)-5-oxopentanoic acid

C12H12N2O3 — CID 2812221

IUPAC5-(4-cyanoanilino)-5-oxopentanoic acid
SMILESN#Cc1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C12H12N2O3/c13-8-9-4-6-10(7-5-9)14-11(15)2-1-3-12(16)17/h4-7H,1-3H2,(H,14,15)(H,16,17)
InChIKeyWEBMHBYOOJFPSY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.75
Rot. Bonds5

About 5-(4-cyanoanilino)-5-oxopentanoic acid

5-(4-cyanoanilino)-5-oxopentanoic acid (PubChem CID 2812221) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-cyanoanilino)-5-oxopentanoic acid
PubChem CID2812221
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-(4-cyanoanilino)-5-oxopentanoic acid
SMILESN#Cc1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C12H12N2O3/c13-8-9-4-6-10(7-5-9)14-11(15)2-1-3-12(16)17/h4-7H,1-3H2,(H,14,15)(H,16,17)
InChIKeyWEBMHBYOOJFPSY-UHFFFAOYSA-N
XLogP1.75
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-cyanoanilino)-5-oxopentanoic acid (CID 2812221) is 5-(4-cyanoanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-cyanoanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-cyanoanilino)-5-oxopentanoic acid is N#Cc1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-cyanoanilino)-5-oxopentanoic acid?
The InChIKey is WEBMHBYOOJFPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-8-9-4-6-10(7-5-9)14-11(15)2-1-3-12(16)17/h4-7H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 5-(4-cyanoanilino)-5-oxopentanoic acid?
5-(4-cyanoanilino)-5-oxopentanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 2812221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).