ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate

C13H14Cl2N2O3 — CID 154941489

IUPACethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1nccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-4-20-13(19)8(7-17(2)3)12(18)11-10(15)9(14)5-6-16-11/h5-7H,4H2,1-3H3/b8-7+
InChIKeyRYLRKTDSEUGVBT-BQYQJAHWSA-N
MW317.17 g/mol
LogP2.58
Rot. Bonds5

About ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate

ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 154941489) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID154941489
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Nameethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1nccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-4-20-13(19)8(7-17(2)3)12(18)11-10(15)9(14)5-6-16-11/h5-7H,4H2,1-3H3/b8-7+
InChIKeyRYLRKTDSEUGVBT-BQYQJAHWSA-N
XLogP2.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.58
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

ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 10924037
ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 121357087
3,4-dichloropyridine-2-carboxylic acid;O-ethylhydroxylamine
CID 175064916
ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14726626
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
3,4-dichloro-N-ethylpyridine-2-carboxamide
CID 123182063
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
CID 135077752
ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
CID 67271823
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 67387329

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 154941489) is ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)C(=O)c1nccc(Cl)c1Cl.
What is the InChIKey of ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is RYLRKTDSEUGVBT-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-4-20-13(19)8(7-17(2)3)12(18)11-10(15)9(14)5-6-16-11/h5-7H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 317.17 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 154941489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).