(2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate

C9H12IN3O5 — CID 54240844

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate
SMILESO=C(CI)NNCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H12IN3O5/c10-5-6(14)12-11-4-3-9(17)18-13-7(15)1-2-8(13)16/h1-2,11,15-16H,3-5H2,(H,12,14)
InChIKeyQPWSFOCGAJXYJB-UHFFFAOYSA-N
MW369.12 g/mol
LogP-0.70
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate (PubChem CID 54240844) has the molecular formula C9H12IN3O5 and a molecular weight of 369.12 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate
PubChem CID54240844
Molecular FormulaC9H12IN3O5
Molecular Weight369.12 g/mol
Exact Mass368.98
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate
SMILESO=C(CI)NNCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H12IN3O5/c10-5-6(14)12-11-4-3-9(17)18-13-7(15)1-2-8(13)16/h1-2,11,15-16H,3-5H2,(H,12,14)
InChIKeyQPWSFOCGAJXYJB-UHFFFAOYSA-N
XLogP-0.70
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2S)-2-amino-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53665213
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-bromoacetyl)amino]propanoate
CID 53685413
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 4-amino-4-oxobutanoate
CID 53708313
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
N-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetamide
CID 54125293
(2,5-Dihydroxypyrrol-1-yl) 3-(2-methylprop-2-enoylamino)propanoate
CID 54156035
3-[[3-(2,5-Dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid
CID 54253044
(2,5-Dihydroxypyrrol-1-yl) 3-aminopropanoate
CID 54347379
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate
CID 54377288

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate (CID 54240844) is (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate is O=C(CI)NNCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate?
The InChIKey is QPWSFOCGAJXYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O5/c10-5-6(14)12-11-4-3-9(17)18-13-7(15)1-2-8(13)16/h1-2,11,15-16H,3-5H2,(H,12,14).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate has a molecular weight of 369.12 g/mol, XLogP of -0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-(2-iodoacetyl)hydrazinyl]propanoate is sourced from PubChem (CID 54240844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).