5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid

C13H16N4O3 — CID 2812079

IUPAC5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NNc1ncccc1C#N
InChIInChI=1S/C13H16N4O3/c1-13(2,7-11(19)20)6-10(18)16-17-12-9(8-14)4-3-5-15-12/h3-5H,6-7H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyIOKFMVVZRPRCDF-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.29
Rot. Bonds6

About 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid

5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2812079) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2812079
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NNc1ncccc1C#N
InChIInChI=1S/C13H16N4O3/c1-13(2,7-11(19)20)6-10(18)16-17-12-9(8-14)4-3-5-15-12/h3-5H,6-7H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyIOKFMVVZRPRCDF-UHFFFAOYSA-N
XLogP1.29
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid (CID 2812079) is 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NNc1ncccc1C#N.
What is the InChIKey of 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is IOKFMVVZRPRCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,7-11(19)20)6-10(18)16-17-12-9(8-14)4-3-5-15-12/h3-5H,6-7H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid?
5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 276.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyano-2-pyridinyl)hydrazinyl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2812079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).