(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid

C12H14N2O2 — CID 134228820

IUPAC(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid
SMILESC/C(=N\C(C)=C(/C)C(=O)O)c1cccnc1
InChIInChI=1S/C12H14N2O2/c1-8(12(15)16)9(2)14-10(3)11-5-4-6-13-7-11/h4-7H,1-3H3,(H,15,16)/b9-8+,14-10+
InChIKeyAMWGYFCTCZEWCK-ANVLWLQNSA-N
MW218.26 g/mol
LogP2.27
Rot. Bonds3

About (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid

(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid (PubChem CID 134228820) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid
PubChem CID134228820
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid
SMILESC/C(=N\C(C)=C(/C)C(=O)O)c1cccnc1
InChIInChI=1S/C12H14N2O2/c1-8(12(15)16)9(2)14-10(3)11-5-4-6-13-7-11/h4-7H,1-3H3,(H,15,16)/b9-8+,14-10+
InChIKeyAMWGYFCTCZEWCK-ANVLWLQNSA-N
XLogP2.27
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
(2Z)-1,2-diphenyl-2-[(Z)-1-pyridin-3-ylethylidenehydrazinylidene]ethanone
CID 6524389
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
CID 157283677
CID 157283677
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
nickel;pyridine-3-carboxylic acid
CID 174049937
N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide
CID 135813165
oxalic acid;pyridine-3-carboxamide
CID 69110411
formonitrile;1-pyridin-3-ylethanone
CID 174750729
2,3-dioxo-3-pyridin-3-ylpropanoic acid
CID 83529828

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid (CID 134228820) is (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid is C/C(=N\C(C)=C(/C)C(=O)O)c1cccnc1.
What is the InChIKey of (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid?
The InChIKey is AMWGYFCTCZEWCK-ANVLWLQNSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(12(15)16)9(2)14-10(3)11-5-4-6-13-7-11/h4-7H,1-3H3,(H,15,16)/b9-8+,14-10+.
What are the key properties of (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid?
(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid is sourced from PubChem (CID 134228820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).