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

C12H10ClIN2O4 — CID 173487741

IUPAC1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one
SMILESO=Nc1cc(I)cc(C(=O)C(=CO)/C=N/CCO)c1Cl
InChIInChI=1S/C12H10ClIN2O4/c13-11-9(3-8(14)4-10(11)16-20)12(19)7(6-18)5-15-1-2-17/h3-6,17-18H,1-2H2/b7-6?,15-5+
InChIKeyZVLOAJLAMHYYID-OEPROOMOSA-N
MW408.58 g/mol
LogP3.03
Rot. Bonds6

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

1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one (PubChem CID 173487741) has the molecular formula C12H10ClIN2O4 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one
PubChem CID173487741
Molecular FormulaC12H10ClIN2O4
Molecular Weight408.58 g/mol
Exact Mass407.94
IUPAC Name1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one
SMILESO=Nc1cc(I)cc(C(=O)C(=CO)/C=N/CCO)c1Cl
InChIInChI=1S/C12H10ClIN2O4/c13-11-9(3-8(14)4-10(11)16-20)12(19)7(6-18)5-15-1-2-17/h3-6,17-18H,1-2H2/b7-6?,15-5+
InChIKeyZVLOAJLAMHYYID-OEPROOMOSA-N
XLogP3.03
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.03
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 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one?
The IUPAC name of 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one (CID 173487741) is 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one is O=Nc1cc(I)cc(C(=O)C(=CO)/C=N/CCO)c1Cl.
What is the InChIKey of 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one?
The InChIKey is ZVLOAJLAMHYYID-OEPROOMOSA-N. The full InChI is InChI=1S/C12H10ClIN2O4/c13-11-9(3-8(14)4-10(11)16-20)12(19)7(6-18)5-15-1-2-17/h3-6,17-18H,1-2H2/b7-6?,15-5+.
What are the key properties of 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one?
1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one has a molecular weight of 408.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one is sourced from PubChem (CID 173487741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).