2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C13H10IN3O4S — CID 16760968

IUPAC2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(I)cc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H10IN3O4S/c14-9-1-3-10(4-2-9)21-8-12(18)16-15-7-11-5-6-13(22-11)17(19)20/h1-7H,8H2,(H,16,18)/b15-7+
InChIKeyAKNNOPWTUXIXCF-VIZOYTHASA-N
MW431.21 g/mol
LogP2.79
Rot. Bonds6

About 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 16760968) has the molecular formula C13H10IN3O4S and a molecular weight of 431.21 g/mol. Its IUPAC name is 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID16760968
Molecular FormulaC13H10IN3O4S
Molecular Weight431.21 g/mol
Exact Mass430.94
IUPAC Name2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(I)cc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H10IN3O4S/c14-9-1-3-10(4-2-9)21-8-12(18)16-15-7-11-5-6-13(22-11)17(19)20/h1-7H,8H2,(H,16,18)/b15-7+
InChIKeyAKNNOPWTUXIXCF-VIZOYTHASA-N
XLogP2.79
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 3369130
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
2-naphthalen-1-yloxy-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5187762
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
2-(4-iodophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 5334791
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 136824462
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1245876
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
2-(4-nitrophenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5428360
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 6287016

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 16760968) is 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is O=C(COc1ccc(I)cc1)N/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is AKNNOPWTUXIXCF-VIZOYTHASA-N. The full InChI is InChI=1S/C13H10IN3O4S/c14-9-1-3-10(4-2-9)21-8-12(18)16-15-7-11-5-6-13(22-11)17(19)20/h1-7H,8H2,(H,16,18)/b15-7+.
What are the key properties of 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 431.21 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 16760968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).