ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate

C12H12Cl2FN3O3 — CID 121357087

IUPACethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1nc(F)c(Cl)nc1Cl
InChIInChI=1S/C12H12Cl2FN3O3/c1-4-21-12(20)6(5-18(2)3)8(19)7-9(13)17-10(14)11(15)16-7/h5H,4H2,1-3H3/b6-5-
InChIKeyGJFWKGRPSVAYLG-WAYWQWQTSA-N
MW336.15 g/mol
LogP2.11
Rot. Bonds5

About ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 121357087) has the molecular formula C12H12Cl2FN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID121357087
Molecular FormulaC12H12Cl2FN3O3
Molecular Weight336.15 g/mol
Exact Mass335.02
IUPAC Nameethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1nc(F)c(Cl)nc1Cl
InChIInChI=1S/C12H12Cl2FN3O3/c1-4-21-12(20)6(5-18(2)3)8(19)7-9(13)17-10(14)11(15)16-7/h5H,4H2,1-3H3/b6-5-
InChIKeyGJFWKGRPSVAYLG-WAYWQWQTSA-N
XLogP2.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 121357087) is ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1nc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is GJFWKGRPSVAYLG-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H12Cl2FN3O3/c1-4-21-12(20)6(5-18(2)3)8(19)7-9(13)17-10(14)11(15)16-7/h5H,4H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 336.15 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 121357087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).