4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide

C13H17IN4O3 — CID 6519041

IUPAC4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide
SMILESI.O=C(O)c1ccc(/C=N\N(CCO)C2=NCCN2)cc1
InChIInChI=1S/C13H16N4O3.HI/c18-8-7-17(13-14-5-6-15-13)16-9-10-1-3-11(4-2-10)12(19)20;/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20);1H/b16-9-;
InChIKeyCAJBDIYWNYZYFO-LFMIJCLESA-N
MW404.21 g/mol
LogP0.59
Rot. Bonds5

About 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide

4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide (PubChem CID 6519041) has the molecular formula C13H17IN4O3 and a molecular weight of 404.21 g/mol. Its IUPAC name is 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide.

Molecular Properties

Compound Name4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide
PubChem CID6519041
Molecular FormulaC13H17IN4O3
Molecular Weight404.21 g/mol
Exact Mass404.03
IUPAC Name4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide
SMILESI.O=C(O)c1ccc(/C=N\N(CCO)C2=NCCN2)cc1
InChIInChI=1S/C13H16N4O3.HI/c18-8-7-17(13-14-5-6-15-13)16-9-10-1-3-11(4-2-10)12(19)20;/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20);1H/b16-9-;
InChIKeyCAJBDIYWNYZYFO-LFMIJCLESA-N
XLogP0.59
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide?
The IUPAC name of 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide (CID 6519041) is 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide.
What is the SMILES notation for 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide?
The canonical SMILES for 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide is I.O=C(O)c1ccc(/C=N\N(CCO)C2=NCCN2)cc1.
What is the InChIKey of 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide?
The InChIKey is CAJBDIYWNYZYFO-LFMIJCLESA-N. The full InChI is InChI=1S/C13H16N4O3.HI/c18-8-7-17(13-14-5-6-15-13)16-9-10-1-3-11(4-2-10)12(19)20;/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20);1H/b16-9-;.
What are the key properties of 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide?
4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide has a molecular weight of 404.21 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide is sourced from PubChem (CID 6519041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).