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

C15H11FN2O4 — CID 6289189

IUPAC[(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
SMILESC/C(=N\OC(=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/b17-10+
InChIKeyURUGNZKWDZMIPM-LICLKQGHSA-N
MW302.26 g/mol
LogP3.31
Rot. Bonds4

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

[(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate (PubChem CID 6289189) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
PubChem CID6289189
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Name[(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
SMILESC/C(=N\OC(=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/b17-10+
InChIKeyURUGNZKWDZMIPM-LICLKQGHSA-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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Related Compounds

4-Nitrobenzoate
CID 4419940
N'-{[(2-fluorophenyl)carbonyl]oxy}-4-nitrobenzenecarboximidamide
CID 5348240
Sodium 4-nitrobenzoate
CID 77456
Ethyl 4-((3-nitrophenyl)methylideneamino)benzoate
CID 52271
2-Fluoro-4-nitrobenzoic acid
CID 302679
4-Nitrobenzenecarboperoxoic acid
CID 70342
N'-[(4-fluorobenzoyl)oxy]-3-nitrobenzenecarboximidamide
CID 5332730
Stk298632
CID 5338713
Phenylmethyl 4-nitrobenzoate
CID 84647
3-Fluoro-4-nitrobenzoic acid
CID 230653
Methyl 3-fluoro-4-nitrobenzoate
CID 592761
4-Nitrobenzyl 4-nitrobenzoate
CID 1812002

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
The IUPAC name of [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate (CID 6289189) is [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
The canonical SMILES for [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate is C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
The InChIKey is URUGNZKWDZMIPM-LICLKQGHSA-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/b17-10+.
What are the key properties of [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate?
[(E)-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 [(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 6289189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).