[1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide

C16H13IN4O3 — CID 66630778

IUPAC[1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide
SMILESNC(=O)c1ccccc1I.Nc1cnnc2cc3c(cc12)OCO3
InChIInChI=1S/C9H7N3O2.C7H6INO/c10-6-3-11-12-7-2-9-8(1-5(6)7)13-4-14-9;8-6-4-2-1-3-5(6)7(9)10/h1-3H,4H2,(H2,10,12);1-4H,(H2,9,10)
InChIKeyVMRCRVHCKJNRAX-UHFFFAOYSA-N
MW436.21 g/mol
LogP2.33
Rot. Bonds1

About [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide

[1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide (PubChem CID 66630778) has the molecular formula C16H13IN4O3 and a molecular weight of 436.21 g/mol. Its IUPAC name is [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide.

Molecular Properties

Compound Name[1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide
PubChem CID66630778
Molecular FormulaC16H13IN4O3
Molecular Weight436.21 g/mol
Exact Mass436.00
IUPAC Name[1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide
SMILESNC(=O)c1ccccc1I.Nc1cnnc2cc3c(cc12)OCO3
InChIInChI=1S/C9H7N3O2.C7H6INO/c10-6-3-11-12-7-2-9-8(1-5(6)7)13-4-14-9;8-6-4-2-1-3-5(6)7(9)10/h1-3H,4H2,(H2,10,12);1-4H,(H2,9,10)
InChIKeyVMRCRVHCKJNRAX-UHFFFAOYSA-N
XLogP2.33
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide?
The IUPAC name of [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide (CID 66630778) is [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide.
What is the SMILES notation for [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide?
The canonical SMILES for [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide is NC(=O)c1ccccc1I.Nc1cnnc2cc3c(cc12)OCO3.
What is the InChIKey of [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide?
The InChIKey is VMRCRVHCKJNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2.C7H6INO/c10-6-3-11-12-7-2-9-8(1-5(6)7)13-4-14-9;8-6-4-2-1-3-5(6)7(9)10/h1-3H,4H2,(H2,10,12);1-4H,(H2,9,10).
What are the key properties of [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide?
[1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide has a molecular weight of 436.21 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dioxolo[4,5-g]cinnolin-4-amine;2-iodobenzamide is sourced from PubChem (CID 66630778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).