4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid

C84H78N18O12 — CID 139202352

IUPAC4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1
InChIInChI=1S/6C14H13N3O2/c6*1-10(12-3-2-8-15-9-12)16-17-13-6-4-11(5-7-13)14(18)19/h6*2-9,17H,1H3,(H,18,19)/b6*16-10+
InChIKeyIXLNILMHMYVWNB-GQWRZOHVSA-N
MW1531.66 g/mol
LogP15.70
Rot. Bonds24

About 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid

4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid (PubChem CID 139202352) has the molecular formula C84H78N18O12 and a molecular weight of 1531.66 g/mol. Its IUPAC name is 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid
PubChem CID139202352
Molecular FormulaC84H78N18O12
Molecular Weight1531.66 g/mol
Exact Mass1530.60
IUPAC Name4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1
InChIInChI=1S/6C14H13N3O2/c6*1-10(12-3-2-8-15-9-12)16-17-13-6-4-11(5-7-13)14(18)19/h6*2-9,17H,1H3,(H,18,19)/b6*16-10+
InChIKeyIXLNILMHMYVWNB-GQWRZOHVSA-N
XLogP15.70
TPSA447.48 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.66
LogP ≤ 515.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydrazinylbenzoic acid;bis(4-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzoic acid);N-pyridin-4-yl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide;4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 157874479
4-[(2E)-2-[1-(Pyridin-4-YL)ethylidene]hydrazin-1-YL]benzoic acid
CID 9642547
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
4,4'-Bipyridinium bis(perchlorate)-4-aminobenzoic acid-4,4'-bipyridine-water (1/4/2/2)
CID 139075878
Hemi(4,4'-bipyridinium) hexafluoridophosphate bis(4-aminobenzoic acid) 4,4'-bipyridine monohydrate
CID 139076057
3-Aminobenzoic acid-1,2-bis(4-pyridyl)ethane (1/1)
CID 139078872
4-Aminobenzoic acid-1,2-bis(4-pyridyl)ethane (2/1)
CID 139079169
3-Aminobenzoic acid-4,4'-bipyridine (2/3)
CID 139084334
Cobalt(II) Dimer
CID 139086413
Bis(mu-4-nitrobenzoato-kappa^2^O:O')bis[bis(4-methylpyridine-kappaN)(4-nitrobenzoato-kappa^2^O,O')manganese(II)]
CID 139088179
Bis(4-aminobenzoic acid);2-pyridin-2-ylpyridine
CID 139145688

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid (CID 139202352) is 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid is C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccnc1.
What is the InChIKey of 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid?
The InChIKey is IXLNILMHMYVWNB-GQWRZOHVSA-N. The full InChI is InChI=1S/6C14H13N3O2/c6*1-10(12-3-2-8-15-9-12)16-17-13-6-4-11(5-7-13)14(18)19/h6*2-9,17H,1H3,(H,18,19)/b6*16-10+.
What are the key properties of 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid?
4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid has a molecular weight of 1531.66 g/mol, XLogP of 15.70, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 139202352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).