2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide

C11H10IN3O4 — CID 55130461

IUPAC2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
SMILESCCC(Oc1c(I)cc(C#N)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H10IN3O4/c1-2-9(11(14)16)19-10-7(12)3-6(5-13)4-8(10)15(17)18/h3-4,9H,2H2,1H3,(H2,14,16)
InChIKeyHJQAVPJNVIQHAI-UHFFFAOYSA-N
MW375.12 g/mol
LogP1.71
Rot. Bonds5

About 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide

2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide (PubChem CID 55130461) has the molecular formula C11H10IN3O4 and a molecular weight of 375.12 g/mol. Its IUPAC name is 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide.

Molecular Properties

Compound Name2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
PubChem CID55130461
Molecular FormulaC11H10IN3O4
Molecular Weight375.12 g/mol
Exact Mass374.97
IUPAC Name2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
SMILESCCC(Oc1c(I)cc(C#N)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H10IN3O4/c1-2-9(11(14)16)19-10-7(12)3-6(5-13)4-8(10)15(17)18/h3-4,9H,2H2,1H3,(H2,14,16)
InChIKeyHJQAVPJNVIQHAI-UHFFFAOYSA-N
XLogP1.71
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.12
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide?
The IUPAC name of 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide (CID 55130461) is 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide.
What is the SMILES notation for 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide?
The canonical SMILES for 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide is CCC(Oc1c(I)cc(C#N)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide?
The InChIKey is HJQAVPJNVIQHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O4/c1-2-9(11(14)16)19-10-7(12)3-6(5-13)4-8(10)15(17)18/h3-4,9H,2H2,1H3,(H2,14,16).
What are the key properties of 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide?
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide has a molecular weight of 375.12 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide is sourced from PubChem (CID 55130461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).