4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid

C11H16N2O3 — CID 54101427

IUPAC4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid
SMILESCON=C(C=CC(=O)O)C1=CCCN(C)C1
InChIInChI=1S/C11H16N2O3/c1-13-7-3-4-9(8-13)10(12-16-2)5-6-11(14)15/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyNATNBGZPOXCDON-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.89
Rot. Bonds4

About 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid

4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid (PubChem CID 54101427) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid
PubChem CID54101427
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid
SMILESCON=C(C=CC(=O)O)C1=CCCN(C)C1
InChIInChI=1S/C11H16N2O3/c1-13-7-3-4-9(8-13)10(12-16-2)5-6-11(14)15/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyNATNBGZPOXCDON-UHFFFAOYSA-N
XLogP0.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid?
The IUPAC name of 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid (CID 54101427) is 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid.
What is the SMILES notation for 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid?
The canonical SMILES for 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid is CON=C(C=CC(=O)O)C1=CCCN(C)C1.
What is the InChIKey of 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid?
The InChIKey is NATNBGZPOXCDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-13-7-3-4-9(8-13)10(12-16-2)5-6-11(14)15/h4-6H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid?
4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid is sourced from PubChem (CID 54101427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).