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

C14H14BrFN2O3 — CID 68792501

IUPACprop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESC=CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F
InChIInChI=1S/C14H14BrFN2O3/c1-4-5-21-14(20)11(8-18(2)3)12(19)10-6-9(15)7-17-13(10)16/h4,6-8H,1,5H2,2-3H3/b11-8-
InChIKeyUICFHVFGMZZFDL-FLIBITNWSA-N
MW357.18 g/mol
LogP2.34
Rot. Bonds6

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

prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 68792501) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID68792501
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Nameprop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESC=CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F
InChIInChI=1S/C14H14BrFN2O3/c1-4-5-21-14(20)11(8-18(2)3)12(19)10-6-9(15)7-17-13(10)16/h4,6-8H,1,5H2,2-3H3/b11-8-
InChIKeyUICFHVFGMZZFDL-FLIBITNWSA-N
XLogP2.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.34
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': 'isolated_alkene', '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 prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 68792501) is prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate is C=CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F.
What is the InChIKey of prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is UICFHVFGMZZFDL-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-4-5-21-14(20)11(8-18(2)3)12(19)10-6-9(15)7-17-13(10)16/h4,6-8H,1,5H2,2-3H3/b11-8-.
What are the key properties of prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 357.18 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 68792501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).