(E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide

C16H13BrFN3O3 — CID 9078068

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NNC(=O)Cn1ccccc1=O
InChIInChI=1S/C16H13BrFN3O3/c17-12-5-6-13(18)11(9-12)4-7-14(22)19-20-15(23)10-21-8-2-1-3-16(21)24/h1-9H,10H2,(H,19,22)(H,20,23)/b7-4+
InChIKeyZQQLQFSJZVPRHC-QPJJXVBHSA-N
MW394.20 g/mol
LogP1.61
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide

(E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide (PubChem CID 9078068) has the molecular formula C16H13BrFN3O3 and a molecular weight of 394.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide
PubChem CID9078068
Molecular FormulaC16H13BrFN3O3
Molecular Weight394.20 g/mol
Exact Mass393.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NNC(=O)Cn1ccccc1=O
InChIInChI=1S/C16H13BrFN3O3/c17-12-5-6-13(18)11(9-12)4-7-14(22)19-20-15(23)10-21-8-2-1-3-16(21)24/h1-9H,10H2,(H,19,22)(H,20,23)/b7-4+
InChIKeyZQQLQFSJZVPRHC-QPJJXVBHSA-N
XLogP1.61
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide (CID 9078068) is (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide is O=C(/C=C/c1cc(Br)ccc1F)NNC(=O)Cn1ccccc1=O.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide?
The InChIKey is ZQQLQFSJZVPRHC-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13BrFN3O3/c17-12-5-6-13(18)11(9-12)4-7-14(22)19-20-15(23)10-21-8-2-1-3-16(21)24/h1-9H,10H2,(H,19,22)(H,20,23)/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide?
(E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide has a molecular weight of 394.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9078068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).