(E)-3-(pyridin-3-ylamino)hex-2-enoic acid

C11H14N2O2 — CID 67916525

IUPAC(E)-3-(pyridin-3-ylamino)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)Nc1cccnc1
InChIInChI=1S/C11H14N2O2/c1-2-4-9(7-11(14)15)13-10-5-3-6-12-8-10/h3,5-8,13H,2,4H2,1H3,(H,14,15)/b9-7+
InChIKeyUIBSIFQMDCWBQG-VQHVLOKHSA-N
MW206.25 g/mol
LogP2.26
Rot. Bonds5

About (E)-3-(pyridin-3-ylamino)hex-2-enoic acid

(E)-3-(pyridin-3-ylamino)hex-2-enoic acid (PubChem CID 67916525) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (E)-3-(pyridin-3-ylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(pyridin-3-ylamino)hex-2-enoic acid
PubChem CID67916525
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(E)-3-(pyridin-3-ylamino)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)Nc1cccnc1
InChIInChI=1S/C11H14N2O2/c1-2-4-9(7-11(14)15)13-10-5-3-6-12-8-10/h3,5-8,13H,2,4H2,1H3,(H,14,15)/b9-7+
InChIKeyUIBSIFQMDCWBQG-VQHVLOKHSA-N
XLogP2.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(pyridin-3-ylamino)hex-2-enoic acid?
The IUPAC name of (E)-3-(pyridin-3-ylamino)hex-2-enoic acid (CID 67916525) is (E)-3-(pyridin-3-ylamino)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(pyridin-3-ylamino)hex-2-enoic acid?
The canonical SMILES for (E)-3-(pyridin-3-ylamino)hex-2-enoic acid is CCC/C(=C\C(=O)O)Nc1cccnc1.
What is the InChIKey of (E)-3-(pyridin-3-ylamino)hex-2-enoic acid?
The InChIKey is UIBSIFQMDCWBQG-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-4-9(7-11(14)15)13-10-5-3-6-12-8-10/h3,5-8,13H,2,4H2,1H3,(H,14,15)/b9-7+.
What are the key properties of (E)-3-(pyridin-3-ylamino)hex-2-enoic acid?
(E)-3-(pyridin-3-ylamino)hex-2-enoic acid has a molecular weight of 206.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(pyridin-3-ylamino)hex-2-enoic acid is sourced from PubChem (CID 67916525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).