(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid

C13H14N2O3 — CID 39349109

IUPAC(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
SMILESC=CCN(Cc1ccccn1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14N2O3/c1-2-9-15(12(16)6-7-13(17)18)10-11-5-3-4-8-14-11/h2-8H,1,9-10H2,(H,17,18)/b7-6+
InChIKeyHRWRBQRNBNTLAM-VOTSOKGWSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds6

About (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid

(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid (PubChem CID 39349109) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
PubChem CID39349109
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
SMILESC=CCN(Cc1ccccn1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14N2O3/c1-2-9-15(12(16)6-7-13(17)18)10-11-5-3-4-8-14-11/h2-8H,1,9-10H2,(H,17,18)/b7-6+
InChIKeyHRWRBQRNBNTLAM-VOTSOKGWSA-N
XLogP1.24
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]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

Related Compounds

(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360082
N-prop-2-enyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)acetamide
CID 56750676
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 76940627
(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
N-(2-hydroxyethyl)-N-prop-2-enyl-3-pyridin-2-ylpropanamide
CID 113340650
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
CID 46995679
N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 154862277
4-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 47493098
3-[acetyl(pyridin-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 113120148
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid (CID 39349109) is (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid is C=CCN(Cc1ccccn1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
The InChIKey is HRWRBQRNBNTLAM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-9-15(12(16)6-7-13(17)18)10-11-5-3-4-8-14-11/h2-8H,1,9-10H2,(H,17,18)/b7-6+.
What are the key properties of (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 39349109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).