[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C18H14FN3O6 — CID 6219872

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O6/c19-14-8-5-13(6-9-14)18(25)21-20-16(23)11-28-17(24)10-7-12-3-1-2-4-15(12)22(26)27/h1-10H,11H2,(H,20,23)(H,21,25)/b10-7+
InChIKeyKSBZLXVCRCDZFH-JXMROGBWSA-N
MW387.32 g/mol
LogP1.75
Rot. Bonds6

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 6219872) has the molecular formula C18H14FN3O6 and a molecular weight of 387.32 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID6219872
Molecular FormulaC18H14FN3O6
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O6/c19-14-8-5-13(6-9-14)18(25)21-20-16(23)11-28-17(24)10-7-12-3-1-2-4-15(12)22(26)27/h1-10H,11H2,(H,20,23)(H,21,25)/b10-7+
InChIKeyKSBZLXVCRCDZFH-JXMROGBWSA-N
XLogP1.75
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 6219872) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is KSBZLXVCRCDZFH-JXMROGBWSA-N. The full InChI is InChI=1S/C18H14FN3O6/c19-14-8-5-13(6-9-14)18(25)21-20-16(23)11-28-17(24)10-7-12-3-1-2-4-15(12)22(26)27/h1-10H,11H2,(H,20,23)(H,21,25)/b10-7+.
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 387.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6219872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).