[1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate

C15H11FN2O4 — CID 2803458

IUPAC[1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
SMILESCC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O4/c1-10(11-2-6-13(16)7-3-11)17-22-15(19)12-4-8-14(9-5-12)18(20)21/h2-9H,1H3
InChIKeyURUGNZKWDZMIPM-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.31
Rot. Bonds4

About [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate

[1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate (PubChem CID 2803458) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
PubChem CID2803458
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Name[1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
SMILESCC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O4/c1-10(11-2-6-13(16)7-3-11)17-22-15(19)12-4-8-14(9-5-12)18(20)21/h2-9H,1H3
InChIKeyURUGNZKWDZMIPM-UHFFFAOYSA-N
XLogP3.31
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
The IUPAC name of [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate (CID 2803458) is [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
The canonical SMILES for [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate is CC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
The InChIKey is URUGNZKWDZMIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4/c1-10(11-2-6-13(16)7-3-11)17-22-15(19)12-4-8-14(9-5-12)18(20)21/h2-9H,1H3.
What are the key properties of [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
[1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate has a molecular weight of 302.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 2803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).