(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid

C10H12N2O2 — CID 103239978

IUPAC(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCc1ccncc1
InChIInChI=1S/C10H12N2O2/c13-10(14)4-8-12-7-3-9-1-5-11-6-2-9/h1-2,4-6,8,12H,3,7H2,(H,13,14)/b8-4+
InChIKeyRMOREKBNYFMHOP-XBXARRHUSA-N
MW192.22 g/mol
LogP0.81
Rot. Bonds5

About (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid

(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid (PubChem CID 103239978) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid
PubChem CID103239978
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCc1ccncc1
InChIInChI=1S/C10H12N2O2/c13-10(14)4-8-12-7-3-9-1-5-11-6-2-9/h1-2,4-6,8,12H,3,7H2,(H,13,14)/b8-4+
InChIKeyRMOREKBNYFMHOP-XBXARRHUSA-N
XLogP0.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
6-pyridin-4-ylhex-2-enoic acid
CID 54082671
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid
CID 106105572
3-[4-(2-pyridin-4-ylethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692489
2-hydroxy-N-(2-pyridin-4-ylethyl)acetamide
CID 83816903
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
CID 103247770
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 103239957
N-(2-pyridin-4-ylethyl)thiohydroxylamine
CID 146641300
2-(2-pyridin-4-ylethylamino)pyridine-4-carboxylic acid
CID 60903144

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid (CID 103239978) is (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid is O=C(O)/C=C/NCCc1ccncc1.
What is the InChIKey of (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid?
The InChIKey is RMOREKBNYFMHOP-XBXARRHUSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-10(14)4-8-12-7-3-9-1-5-11-6-2-9/h1-2,4-6,8,12H,3,7H2,(H,13,14)/b8-4+.
What are the key properties of (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid?
(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid has a molecular weight of 192.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid is sourced from PubChem (CID 103239978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).