3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid

C14H10N2O5 — CID 829286

IUPAC3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10N2O5/c17-13-5-4-9(6-12(13)16(20)21)8-15-11-3-1-2-10(7-11)14(18)19/h1-8,17H,(H,18,19)/b15-8+
InChIKeySNNLPWPFSLGUNN-OVCLIPMQSA-N
MW286.24 g/mol
LogP2.75
Rot. Bonds4

About 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid

3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 829286) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
PubChem CID829286
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10N2O5/c17-13-5-4-9(6-12(13)16(20)21)8-15-11-3-1-2-10(7-11)14(18)19/h1-8,17H,(H,18,19)/b15-8+
InChIKeySNNLPWPFSLGUNN-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 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid (CID 829286) is 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid is O=C(O)c1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is SNNLPWPFSLGUNN-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-13-5-4-9(6-12(13)16(20)21)8-15-11-3-1-2-10(7-11)14(18)19/h1-8,17H,(H,18,19)/b15-8+.
What are the key properties of 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
3-[(4-hydroxy-3-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 3-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 829286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).