4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid

C14H11I2NO6 — CID 168540853

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid (PubChem CID 168540853) has the molecular formula C14H11I2NO6 and a molecular weight of 543.05 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid.

Molecular Properties

• Compound Name: 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
• PubChem CID: 168540853
• Molecular Formula: C14H11I2NO6
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.87
• IUPAC Name: 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
• SMILES: CC1(C)OC(=O)C(=CNc2c(I)cc(C(=O)O)cc2I)C(=O)O1
• InChI: InChI=1S/C14H11I2NO6/c1-14(2)22-12(20)7(13(21)23-14)5-17-10-8(15)3-6(11(18)19)4-9(10)16/h3-5,17H,1-2H3,(H,18,19)
• InChIKey: RMALEVVHIOXJEB-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid?

The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid (CID 168540853) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid.

What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid?

The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid is CC1(C)OC(=O)C(=CNc2c(I)cc(C(=O)O)cc2I)C(=O)O1.

What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid?

The InChIKey is RMALEVVHIOXJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11I2NO6/c1-14(2)22-12(20)7(13(21)23-14)5-17-10-8(15)3-6(11(18)19)4-9(10)16/h3-5,17H,1-2H3,(H,18,19).

What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid?

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid has a molecular weight of 543.05 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid is sourced from PubChem (CID 168540853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).