(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid

C11H12N2O3 — CID 82335627

IUPAC(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(C)cn1)C(=O)O
InChIInChI=1S/C11H12N2O3/c1-7-3-4-9(12-6-7)13-10(14)5-8(2)11(15)16/h3-6H,1-2H3,(H,15,16)(H,12,13,14)/b8-5+
InChIKeyMOYZOIJLFGUVSK-VMPITWQZSA-N
MW220.23 g/mol
LogP1.36
Rot. Bonds3

About (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid

(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid (PubChem CID 82335627) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
PubChem CID82335627
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(C)cn1)C(=O)O
InChIInChI=1S/C11H12N2O3/c1-7-3-4-9(12-6-7)13-10(14)5-8(2)11(15)16/h3-6H,1-2H3,(H,15,16)(H,12,13,14)/b8-5+
InChIKeyMOYZOIJLFGUVSK-VMPITWQZSA-N
XLogP1.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 6032773
3-(4-bromophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 897837
N'-(5-methyl-2-pyridinyl)oxamide
CID 23087857
2-[(5-methyl-2-pyridinyl)amino]prop-2-enal
CID 144725404
N-(5-methyl-2-pyridinyl)-2-sulfanylacetamide
CID 83773687
3-(3-chlorophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 4548014
N-(5-methyl-2-pyridinyl)hexanamide
CID 5105013
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
(2S)-2-amino-N-(5-methyl-2-pyridinyl)propanamide
CID 61147752
1-(5-methyl-2-pyridinyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915269
1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea
CID 108914523
N,N'-bis(5-methyl-2-pyridinyl)-2-phenylpropanediamide
CID 3419355

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid (CID 82335627) is (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1ccc(C)cn1)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MOYZOIJLFGUVSK-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7-3-4-9(12-6-7)13-10(14)5-8(2)11(15)16/h3-6H,1-2H3,(H,15,16)(H,12,13,14)/b8-5+.
What are the key properties of (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82335627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).