[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H14FN3O4 — CID 5227856

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O4/c1-19-8-2-3-12(19)15(22)23-9-13(20)17-18-14(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,20)(H,18,21)
InChIKeySRLQUIJFGIVORC-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.78
Rot. Bonds4

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 5227856) has the molecular formula C15H14FN3O4 and a molecular weight of 319.29 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID5227856
Molecular FormulaC15H14FN3O4
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O4/c1-19-8-2-3-12(19)15(22)23-9-13(20)17-18-14(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,20)(H,18,21)
InChIKeySRLQUIJFGIVORC-UHFFFAOYSA-N
XLogP0.78
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 5227856) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is SRLQUIJFGIVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4/c1-19-8-2-3-12(19)15(22)23-9-13(20)17-18-14(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,20)(H,18,21).
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 319.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 5227856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).