(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid

C10H11NO2 — CID 70254138

IUPAC(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid
SMILESC/C(=C\Cc1ccncc1)C(=O)O
InChIInChI=1S/C10H11NO2/c1-8(10(12)13)2-3-9-4-6-11-7-5-9/h2,4-7H,3H2,1H3,(H,12,13)/b8-2+
InChIKeyRTKBZRVNTRIJSF-KRXBUXKQSA-N
MW177.20 g/mol
LogP1.65
Rot. Bonds3

About (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid

(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid (PubChem CID 70254138) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid
PubChem CID70254138
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid
SMILESC/C(=C\Cc1ccncc1)C(=O)O
InChIInChI=1S/C10H11NO2/c1-8(10(12)13)2-3-9-4-6-11-7-5-9/h2,4-7H,3H2,1H3,(H,12,13)/b8-2+
InChIKeyRTKBZRVNTRIJSF-KRXBUXKQSA-N
XLogP1.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid
CID 77074518
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
CID 67786096
2-pyridin-4-ylacetaldehyde
CID 18688704
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 13290144
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 13290145
2-methyl-4-(5-methyl-1H-imidazol-4-yl)but-2-enoic acid
CID 70182140
N-methylmethanamine;2-pyridin-4-ylacetaldehyde
CID 144882029
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
pyridin-4-ylmethyl-(2,4,6-trimethylphenyl)carbamic acid
CID 66996995
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid (CID 70254138) is (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid is C/C(=C\Cc1ccncc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid?
The InChIKey is RTKBZRVNTRIJSF-KRXBUXKQSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(10(12)13)2-3-9-4-6-11-7-5-9/h2,4-7H,3H2,1H3,(H,12,13)/b8-2+.
What are the key properties of (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid?
(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid is sourced from PubChem (CID 70254138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).