(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid

C9H9NO2 — CID 12799556

IUPAC(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C9H9NO2/c1-7-6-8(4-5-10-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)/b3-2+
InChIKeyRHRYWOAASMAMDC-NSCUHMNNSA-N
MW163.18 g/mol
LogP1.49
Rot. Bonds2

About (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid

(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid (PubChem CID 12799556) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
PubChem CID12799556
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C9H9NO2/c1-7-6-8(4-5-10-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)/b3-2+
InChIKeyRHRYWOAASMAMDC-NSCUHMNNSA-N
XLogP1.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-methyl-4-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

Related Compounds

(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one
CID 118346777
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 123906623
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728
4-bromo-2-methylpyridine;(E)-but-2-enedioic acid
CID 162316545
(Z)-2-fluoro-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 118346776
2-methyl-4-[(E)-prop-1-enyl]pyridine;molecular hydrogen
CID 144650380
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
N-[4-(2-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170488142

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid (CID 12799556) is (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The InChIKey is RHRYWOAASMAMDC-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-6-8(4-5-10-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid has a molecular weight of 163.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 12799556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).