1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone

C15H12N2O4 — CID 774835

IUPAC1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone
SMILESCC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C15H12N2O4/c1-10(18)11-3-2-4-13(7-11)16-9-12-8-14(17(20)21)5-6-15(12)19/h2-9,19H,1H3/b16-9+
InChIKeyBMYICMAFMUVJRK-CXUHLZMHSA-N
MW284.27 g/mol
LogP3.25
Rot. Bonds4

About 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone

1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone (PubChem CID 774835) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone
PubChem CID774835
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone
SMILESCC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C15H12N2O4/c1-10(18)11-3-2-4-13(7-11)16-9-12-8-14(17(20)21)5-6-15(12)19/h2-9,19H,1H3/b16-9+
InChIKeyBMYICMAFMUVJRK-CXUHLZMHSA-N
XLogP3.25
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone (CID 774835) is 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone is CC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone?
The InChIKey is BMYICMAFMUVJRK-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10(18)11-3-2-4-13(7-11)16-9-12-8-14(17(20)21)5-6-15(12)19/h2-9,19H,1H3/b16-9+.
What are the key properties of 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone?
1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone has a molecular weight of 284.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]ethanone is sourced from PubChem (CID 774835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).