3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one

C13H13IN2O4 — CID 173464560

IUPAC3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one
SMILESCc1c(N=O)cc(I)cc1C(=O)C(=CO)/C=N/CCO
InChIInChI=1S/C13H13IN2O4/c1-8-11(4-10(14)5-12(8)16-20)13(19)9(7-18)6-15-2-3-17/h4-7,17-18H,2-3H2,1H3/b9-7?,15-6+
InChIKeyZZKVGDVEEBOXOS-DBMIGQJLSA-N
MW388.16 g/mol
LogP2.69
Rot. Bonds6

About 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one

3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one (PubChem CID 173464560) has the molecular formula C13H13IN2O4 and a molecular weight of 388.16 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one
PubChem CID173464560
Molecular FormulaC13H13IN2O4
Molecular Weight388.16 g/mol
Exact Mass387.99
IUPAC Name3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one
SMILESCc1c(N=O)cc(I)cc1C(=O)C(=CO)/C=N/CCO
InChIInChI=1S/C13H13IN2O4/c1-8-11(4-10(14)5-12(8)16-20)13(19)9(7-18)6-15-2-3-17/h4-7,17-18H,2-3H2,1H3/b9-7?,15-6+
InChIKeyZZKVGDVEEBOXOS-DBMIGQJLSA-N
XLogP2.69
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one (CID 173464560) is 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one is Cc1c(N=O)cc(I)cc1C(=O)C(=CO)/C=N/CCO.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one?
The InChIKey is ZZKVGDVEEBOXOS-DBMIGQJLSA-N. The full InChI is InChI=1S/C13H13IN2O4/c1-8-11(4-10(14)5-12(8)16-20)13(19)9(7-18)6-15-2-3-17/h4-7,17-18H,2-3H2,1H3/b9-7?,15-6+.
What are the key properties of 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one?
3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one has a molecular weight of 388.16 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyethyliminomethyl)-1-(5-iodo-2-methyl-3-nitrosophenyl)prop-2-en-1-one is sourced from PubChem (CID 173464560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).