3-(3-amino-2-pyridinyl)prop-2-enoic acid

C8H8N2O2 — CID 68681857

IUPAC3-(3-amino-2-pyridinyl)prop-2-enoic acid
SMILESNc1cccnc1C=CC(=O)O
InChIInChI=1S/C8H8N2O2/c9-6-2-1-5-10-7(6)3-4-8(11)12/h1-5H,9H2,(H,11,12)
InChIKeyUHQLGEDWLRAHEN-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.76
Rot. Bonds2

About 3-(3-amino-2-pyridinyl)prop-2-enoic acid

3-(3-amino-2-pyridinyl)prop-2-enoic acid (PubChem CID 68681857) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-(3-amino-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-amino-2-pyridinyl)prop-2-enoic acid
PubChem CID68681857
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name3-(3-amino-2-pyridinyl)prop-2-enoic acid
SMILESNc1cccnc1C=CC(=O)O
InChIInChI=1S/C8H8N2O2/c9-6-2-1-5-10-7(6)3-4-8(11)12/h1-5H,9H2,(H,11,12)
InChIKeyUHQLGEDWLRAHEN-UHFFFAOYSA-N
XLogP0.76
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.76
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 3-(3-amino-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(3-amino-2-pyridinyl)prop-2-enoic acid (CID 68681857) is 3-(3-amino-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-amino-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-amino-2-pyridinyl)prop-2-enoic acid is Nc1cccnc1C=CC(=O)O.
What is the InChIKey of 3-(3-amino-2-pyridinyl)prop-2-enoic acid?
The InChIKey is UHQLGEDWLRAHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-6-2-1-5-10-7(6)3-4-8(11)12/h1-5H,9H2,(H,11,12).
What are the key properties of 3-(3-amino-2-pyridinyl)prop-2-enoic acid?
3-(3-amino-2-pyridinyl)prop-2-enoic acid has a molecular weight of 164.16 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 68681857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).