3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid

C21H15N3O4 — CID 71292598

IUPAC3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2cccc(/C=N/c3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C21H15N3O4/c25-20(26)14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(11-17)21(27)28/h1-13H,(H,25,26)(H,27,28)/b22-12+,23-13+
InChIKeyUQDFEENAVMVWDO-FWSOMWAYSA-N
MW373.37 g/mol
LogP3.98
Rot. Bonds6

About 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid

3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid (PubChem CID 71292598) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
PubChem CID71292598
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2cccc(/C=N/c3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C21H15N3O4/c25-20(26)14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(11-17)21(27)28/h1-13H,(H,25,26)(H,27,28)/b22-12+,23-13+
InChIKeyUQDFEENAVMVWDO-FWSOMWAYSA-N
XLogP3.98
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
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Acridine-9-carboxylic acid
CID 94721
1,6-Phenazinedicarboxylic acid
CID 193025
3-Methyl-2-phenylquinoline-4-carboxylic acid
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2-Methylquinoline-4-carboxylic acid
CID 604442
2-(4-Methylphenyl)quinoline-4-carboxylic acid
CID 621867
1,2,3,4-Tetrahydro-9-acridinecarboxylic acid
CID 96891
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid?
The IUPAC name of 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid (CID 71292598) is 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid?
The canonical SMILES for 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid is O=C(O)c1cccc(/N=C/c2cccc(/C=N/c3cccc(C(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid?
The InChIKey is UQDFEENAVMVWDO-FWSOMWAYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-20(26)14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(11-17)21(27)28/h1-13H,(H,25,26)(H,27,28)/b22-12+,23-13+.
What are the key properties of 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid?
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid is sourced from PubChem (CID 71292598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).