4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid

C14H10N2O5 — CID 2831306

IUPAC4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/b15-8+
InChIKeyPCLXYUVGDHCRSF-OVCLIPMQSA-N
MW286.24 g/mol
LogP2.75
Rot. Bonds4

About 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid

4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 2831306) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
PubChem CID2831306
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/b15-8+
InChIKeyPCLXYUVGDHCRSF-OVCLIPMQSA-N
XLogP2.75
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid (CID 2831306) is 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is PCLXYUVGDHCRSF-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/b15-8+.
What are the key properties of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid?
4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 286.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 2831306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).