methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate

C12H14N2O3 — CID 74062379

IUPACmethyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)C(=O)c1ccncc1
InChIInChI=1S/C12H14N2O3/c1-14(2)8-10(12(16)17-3)11(15)9-4-6-13-7-5-9/h4-8H,1-3H3
InChIKeyLMYVYNUONIZSHT-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate

methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate (PubChem CID 74062379) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate
PubChem CID74062379
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)C(=O)c1ccncc1
InChIInChI=1S/C12H14N2O3/c1-14(2)8-10(12(16)17-3)11(15)9-4-6-13-7-5-9/h4-8H,1-3H3
InChIKeyLMYVYNUONIZSHT-UHFFFAOYSA-N
XLogP0.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
CID 54421976
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
(E)-2-benzoyl-3-(dimethylamino)-N-phenylprop-2-enamide
CID 87529383

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate?
The IUPAC name of methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate (CID 74062379) is methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate is COC(=O)C(=CN(C)C)C(=O)c1ccncc1.
What is the InChIKey of methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate?
The InChIKey is LMYVYNUONIZSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(2)8-10(12(16)17-3)11(15)9-4-6-13-7-5-9/h4-8H,1-3H3.
What are the key properties of methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate?
methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate is sourced from PubChem (CID 74062379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).