[1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate

C15H10F2N2O4 — CID 2799899

IUPAC[1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate
SMILESCC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H10F2N2O4/c1-9(11-4-7-13(16)14(17)8-11)18-23-15(20)10-2-5-12(6-3-10)19(21)22/h2-8H,1H3
InChIKeyKLPKKZPGGXCSKP-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.45
Rot. Bonds4

About [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate

[1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate (PubChem CID 2799899) has the molecular formula C15H10F2N2O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate
PubChem CID2799899
Molecular FormulaC15H10F2N2O4
Molecular Weight320.25 g/mol
Exact Mass320.06
IUPAC Name[1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate
SMILESCC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H10F2N2O4/c1-9(11-4-7-13(16)14(17)8-11)18-23-15(20)10-2-5-12(6-3-10)19(21)22/h2-8H,1H3
InChIKeyKLPKKZPGGXCSKP-UHFFFAOYSA-N
XLogP3.45
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.45
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-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate?
The IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate (CID 2799899) is [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate?
The canonical SMILES for [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate is CC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate?
The InChIKey is KLPKKZPGGXCSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O4/c1-9(11-4-7-13(16)14(17)8-11)18-23-15(20)10-2-5-12(6-3-10)19(21)22/h2-8H,1H3.
What are the key properties of [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate?
[1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate has a molecular weight of 320.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 2799899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).