4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid

C14H9ClN2O5 — CID 137027268

IUPAC4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C14H9ClN2O5/c15-10-5-4-8(14(19)20)6-11(10)16-7-9-2-1-3-12(13(9)18)17(21)22/h1-7,18H,(H,19,20)/b16-7+
InChIKeyPQDFQOYWZGENAH-FRKPEAEDSA-N
MW320.69 g/mol
LogP3.40
Rot. Bonds4

About 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid

4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 137027268) has the molecular formula C14H9ClN2O5 and a molecular weight of 320.69 g/mol. Its IUPAC name is 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
PubChem CID137027268
Molecular FormulaC14H9ClN2O5
Molecular Weight320.69 g/mol
Exact Mass320.02
IUPAC Name4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C14H9ClN2O5/c15-10-5-4-8(14(19)20)6-11(10)16-7-9-2-1-3-12(13(9)18)17(21)22/h1-7,18H,(H,19,20)/b16-7+
InChIKeyPQDFQOYWZGENAH-FRKPEAEDSA-N
XLogP3.40
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 53.40
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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Related Compounds

4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
4-tert-butyl-2-chloro-6-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenolate
CID 135682524
3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid
CID 10493360
2-[(5-chloroquinolin-8-yl)iminomethyl]-6-nitrophenol
CID 779324
3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid
CID 142640106
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
2-[[4-(3-chlorophenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172953

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid (CID 137027268) is 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid is O=C(O)c1ccc(Cl)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is PQDFQOYWZGENAH-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H9ClN2O5/c15-10-5-4-8(14(19)20)6-11(10)16-7-9-2-1-3-12(13(9)18)17(21)22/h1-7,18H,(H,19,20)/b16-7+.
What are the key properties of 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 320.69 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 137027268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).