[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate

C15H12N2O5 — CID 135679303

IUPAC[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate
SMILESC/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1O
InChIInChI=1S/C15H12N2O5/c1-10(13-7-2-3-8-14(13)18)16-22-15(19)11-5-4-6-12(9-11)17(20)21/h2-9,18H,1H3/b16-10+
InChIKeyKYHRNEAAYAGLEW-MHWRWJLKSA-N
MW300.27 g/mol
LogP2.88
Rot. Bonds4

About [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate

[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate (PubChem CID 135679303) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate
PubChem CID135679303
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate
SMILESC/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1O
InChIInChI=1S/C15H12N2O5/c1-10(13-7-2-3-8-14(13)18)16-22-15(19)11-5-4-6-12(9-11)17(20)21/h2-9,18H,1H3/b16-10+
InChIKeyKYHRNEAAYAGLEW-MHWRWJLKSA-N
XLogP2.88
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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2-Hydroxy-5-((3-(hydroxy(oxido)amino)phenyl)diazenyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate?
The IUPAC name of [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate (CID 135679303) is [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate.
What is the SMILES notation for [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate?
The canonical SMILES for [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate is C/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1O.
What is the InChIKey of [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate?
The InChIKey is KYHRNEAAYAGLEW-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-10(13-7-2-3-8-14(13)18)16-22-15(19)11-5-4-6-12(9-11)17(20)21/h2-9,18H,1H3/b16-10+.
What are the key properties of [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate?
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate is sourced from PubChem (CID 135679303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).