(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid

C12H13NO3 — CID 69453243

IUPAC(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
SMILESCC(C)C(=O)/C(=C/c1cccnc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(2)11(14)10(12(15)16)6-9-4-3-5-13-7-9/h3-8H,1-2H3,(H,15,16)/b10-6-
InChIKeyIHJWTOLNPYSWSD-POHAHGRESA-N
MW219.24 g/mol
LogP1.77
Rot. Bonds4

About (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid

(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid (PubChem CID 69453243) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid.

Molecular Properties

Compound Name(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
PubChem CID69453243
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
SMILESCC(C)C(=O)/C(=C/c1cccnc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(2)11(14)10(12(15)16)6-9-4-3-5-13-7-9/h3-8H,1-2H3,(H,15,16)/b10-6-
InChIKeyIHJWTOLNPYSWSD-POHAHGRESA-N
XLogP1.77
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
CID 76947242
3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid
CID 129285754
3-(2-methyl-3-nitrosobut-1-enyl)pyridine
CID 90941422
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid
CID 139757336
2-(pyridin-3-ylmethylidene)hexanal
CID 54164984
(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
CID 163460946
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 21094111
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
3-[(1Z)-2-methylbuta-1,3-dienyl]pyridine
CID 45079882
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
(Z)-2-methoxy-3-pyridin-3-ylprop-2-enal
CID 102492010

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid?
The IUPAC name of (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid (CID 69453243) is (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid.
What is the SMILES notation for (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid?
The canonical SMILES for (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid is CC(C)C(=O)/C(=C/c1cccnc1)C(=O)O.
What is the InChIKey of (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid?
The InChIKey is IHJWTOLNPYSWSD-POHAHGRESA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)11(14)10(12(15)16)6-9-4-3-5-13-7-9/h3-8H,1-2H3,(H,15,16)/b10-6-.
What are the key properties of (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid?
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid is sourced from PubChem (CID 69453243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).