4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid

C15H12N2O6 — CID 135573756

IUPAC4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12N2O6/c1-23-13-7-9(6-12(14(13)18)17(21)22)8-16-11-4-2-10(3-5-11)15(19)20/h2-8,18H,1H3,(H,19,20)/b16-8+
InChIKeyKGZWULUEPOSODY-LZYBPNLTSA-N
MW316.27 g/mol
LogP2.76
Rot. Bonds5

About 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid

4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 135573756) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
PubChem CID135573756
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12N2O6/c1-23-13-7-9(6-12(14(13)18)17(21)22)8-16-11-4-2-10(3-5-11)15(19)20/h2-8,18H,1H3,(H,19,20)/b16-8+
InChIKeyKGZWULUEPOSODY-LZYBPNLTSA-N
XLogP2.76
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
2-ethoxy-6-nitro-4-(phenyliminomethyl)phenol
CID 137059464
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
4-[(5-chloro-2-methylphenyl)iminomethyl]-2-methoxy-6-nitrophenol
CID 137117281
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid (CID 135573756) is 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid is COc1cc(/C=N/c2ccc(C(=O)O)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is KGZWULUEPOSODY-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-23-13-7-9(6-12(14(13)18)17(21)22)8-16-11-4-2-10(3-5-11)15(19)20/h2-8,18H,1H3,(H,19,20)/b16-8+.
What are the key properties of 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 316.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 135573756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).