[4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate

C15H12FN3O3 — CID 4227335

IUPAC[4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESNC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C15H12FN3O3/c16-13-4-2-1-3-12(13)14(20)22-11-7-5-10(6-8-11)9-18-19-15(17)21/h1-9H,(H3,17,19,21)
InChIKeyXZEKTOGXCIEODH-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.05
Rot. Bonds4

About [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate

[4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 4227335) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID4227335
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name[4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESNC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C15H12FN3O3/c16-13-4-2-1-3-12(13)14(20)22-11-7-5-10(6-8-11)9-18-19-15(17)21/h1-9H,(H3,17,19,21)
InChIKeyXZEKTOGXCIEODH-UHFFFAOYSA-N
XLogP2.05
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (CID 4227335) is [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is NC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is XZEKTOGXCIEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c16-13-4-2-1-3-12(13)14(20)22-11-7-5-10(6-8-11)9-18-19-15(17)21/h1-9H,(H3,17,19,21).
What are the key properties of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 301.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 4227335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).