ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate

C12H15NO2 — CID 164663019

IUPACethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)nc1C
InChIInChI=1S/C12H15NO2/c1-4-15-12(14)8-7-11-6-5-9(2)13-10(11)3/h5-8H,4H2,1-3H3/b8-7+
InChIKeyWPTWJWPFKOVLKS-BQYQJAHWSA-N
MW205.26 g/mol
LogP2.27
Rot. Bonds3

About ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate (PubChem CID 164663019) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
PubChem CID164663019
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)nc1C
InChIInChI=1S/C12H15NO2/c1-4-15-12(14)8-7-11-6-5-9(2)13-10(11)3/h5-8H,4H2,1-3H3/b8-7+
InChIKeyWPTWJWPFKOVLKS-BQYQJAHWSA-N
XLogP2.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-methylquinolin-6-yl)prop-2-enoate
CID 169480915
ethyl 3-(6-methylpyridazin-3-yl)prop-2-enoate
CID 169479999
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
CID 142420383
2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate
CID 134242649
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
CID 82580010
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate (CID 164663019) is ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(C)nc1C.
What is the InChIKey of ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate?
The InChIKey is WPTWJWPFKOVLKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-15-12(14)8-7-11-6-5-9(2)13-10(11)3/h5-8H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 164663019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).