ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate

C13H14BrFN2O3 — CID 68749332

IUPACethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F
InChIInChI=1S/C13H14BrFN2O3/c1-4-20-13(19)10(7-17(2)3)11(18)9-5-8(14)6-16-12(9)15/h5-7H,4H2,1-3H3/b10-7-
InChIKeyQIJWRUKBCVXBDX-YFHOEESVSA-N
MW345.17 g/mol
LogP2.17
Rot. Bonds5

About ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 68749332) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID68749332
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Nameethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F
InChIInChI=1S/C13H14BrFN2O3/c1-4-20-13(19)10(7-17(2)3)11(18)9-5-8(14)6-16-12(9)15/h5-7H,4H2,1-3H3/b10-7-
InChIKeyQIJWRUKBCVXBDX-YFHOEESVSA-N
XLogP2.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 68749332) is ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F.
What is the InChIKey of ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is QIJWRUKBCVXBDX-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-4-20-13(19)10(7-17(2)3)11(18)9-5-8(14)6-16-12(9)15/h5-7H,4H2,1-3H3/b10-7-.
What are the key properties of ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 345.17 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 68749332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).