3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid

C13H13N3O2 — CID 135775253

IUPAC3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1cccc(C(=O)O)c1)c1ccc[nH]1
InChIInChI=1S/C13H13N3O2/c1-9(12-6-3-7-14-12)15-16-11-5-2-4-10(8-11)13(17)18/h2-8,14,16H,1H3,(H,17,18)/b15-9+
InChIKeyRETWNJHGFZZRLE-OQLLNIDSSA-N
MW243.27 g/mol
LogP2.55
Rot. Bonds4

About 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 135775253) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
PubChem CID135775253
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1cccc(C(=O)O)c1)c1ccc[nH]1
InChIInChI=1S/C13H13N3O2/c1-9(12-6-3-7-14-12)15-16-11-5-2-4-10(8-11)13(17)18/h2-8,14,16H,1H3,(H,17,18)/b15-9+
InChIKeyRETWNJHGFZZRLE-OQLLNIDSSA-N
XLogP2.55
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate
CID 135775244
3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline
CID 135675922
3-[(2E)-2-[1-(furan-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 16555832
3-[(2E)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 16555836
3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 49309483
3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6303601
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
2,2-dimethyl-N-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]propanamide
CID 78840745
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
(2Z)-2-[[3-[(2Z)-2-(1-carboxyethylidene)hydrazinyl]phenyl]hydrazinylidene]propanoic acid
CID 23269447
ethane;3-hydrazinylbenzoic acid
CID 142968377

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid (CID 135775253) is 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid is C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc[nH]1.
What is the InChIKey of 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is RETWNJHGFZZRLE-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9(12-6-3-7-14-12)15-16-11-5-2-4-10(8-11)13(17)18/h2-8,14,16H,1H3,(H,17,18)/b15-9+.
What are the key properties of 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135775253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).