[2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate

C15H12N2O5 — CID 134815563

IUPAC[2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate
SMILES[H]/N=C(/Cc1ccc(O)cc1)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5/c16-14(8-10-4-6-13(18)7-5-10)22-15(19)11-2-1-3-12(9-11)17(20)21/h1-7,9,16,18H,8H2/b16-14-
InChIKeyDAYNKBAOUKCYDK-PEZBUJJGSA-N
MW300.27 g/mol
LogP2.68
Rot. Bonds4

About [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate

[2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate (PubChem CID 134815563) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate
PubChem CID134815563
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate
SMILES[H]/N=C(/Cc1ccc(O)cc1)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5/c16-14(8-10-4-6-13(18)7-5-10)22-15(19)11-2-1-3-12(9-11)17(20)21/h1-7,9,16,18H,8H2/b16-14-
InChIKeyDAYNKBAOUKCYDK-PEZBUJJGSA-N
XLogP2.68
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate?
The IUPAC name of [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate (CID 134815563) is [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate is [H]/N=C(/Cc1ccc(O)cc1)OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate?
The InChIKey is DAYNKBAOUKCYDK-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H12N2O5/c16-14(8-10-4-6-13(18)7-5-10)22-15(19)11-2-1-3-12(9-11)17(20)21/h1-7,9,16,18H,8H2/b16-14-.
What are the key properties of [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate?
[2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate is sourced from PubChem (CID 134815563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).