(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid

C9H10N2O2 — CID 22593744

IUPAC(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1nc(N)ccc1/C=C/C(=O)O
InChIInChI=1S/C9H10N2O2/c1-6-7(3-5-9(12)13)2-4-8(10)11-6/h2-5H,1H3,(H2,10,11)(H,12,13)/b5-3+
InChIKeyKJKFNJOOMXVTJL-HWKANZROSA-N
MW178.19 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid

(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 22593744) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid
PubChem CID22593744
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1nc(N)ccc1/C=C/C(=O)O
InChIInChI=1S/C9H10N2O2/c1-6-7(3-5-9(12)13)2-4-8(10)11-6/h2-5H,1H3,(H2,10,11)(H,12,13)/b5-3+
InChIKeyKJKFNJOOMXVTJL-HWKANZROSA-N
XLogP1.07
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-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 (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid (CID 22593744) is (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid is Cc1nc(N)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is KJKFNJOOMXVTJL-HWKANZROSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-6-7(3-5-9(12)13)2-4-8(10)11-6/h2-5H,1H3,(H2,10,11)(H,12,13)/b5-3+.
What are the key properties of (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 22593744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).