3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid

C13H16N2O3 — CID 166317325

IUPAC3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid
SMILESCC/C=C(\C)C(=O)Nc1cnc(C(=O)O)c(C)c1
InChIInChI=1S/C13H16N2O3/c1-4-5-8(2)12(16)15-10-6-9(3)11(13(17)18)14-7-10/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b8-5+
InChIKeyFUMSRMDSHUIHKR-VMPITWQZSA-N
MW248.28 g/mol
LogP2.38
Rot. Bonds4

About 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid

3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid (PubChem CID 166317325) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid
PubChem CID166317325
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid
SMILESCC/C=C(\C)C(=O)Nc1cnc(C(=O)O)c(C)c1
InChIInChI=1S/C13H16N2O3/c1-4-5-8(2)12(16)15-10-6-9(3)11(13(17)18)14-7-10/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b8-5+
InChIKeyFUMSRMDSHUIHKR-VMPITWQZSA-N
XLogP2.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethylpyridine-2-carboxylic acid
CID 15426890
(Z)-N-(5-chloropyrazin-2-yl)-2-methylpent-2-enamide
CID 107595653
2-methyl-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pent-2-enamide
CID 71999088
(E)-2-methyl-N-[2-methyl-3-(propanoylamino)phenyl]pent-2-enamide
CID 94151525
(Z)-N-(5-bromo-4-fluoro-2-methylphenyl)-2-methylpent-2-enamide
CID 103278123
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methylpent-2-enamide
CID 76870673
1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912949
(E)-N-(4-butylphenyl)-2-methylpent-2-enamide
CID 142913201
5-(3-hydroxyprop-1-ynyl)-3-methylpyridine-2-carboxylic acid
CID 169485326
propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43431226
3-ethyl-5-N-[(Z)-pent-2-en-2-yl]pyridine-2,5-diamine
CID 169112998
2-[(5-chloro-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid
CID 164750475

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid (CID 166317325) is 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid is CC/C=C(\C)C(=O)Nc1cnc(C(=O)O)c(C)c1.
What is the InChIKey of 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid?
The InChIKey is FUMSRMDSHUIHKR-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-5-8(2)12(16)15-10-6-9(3)11(13(17)18)14-7-10/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b8-5+.
What are the key properties of 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid?
3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(E)-2-methylpent-2-enoyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166317325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).