(8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C24H15I2N3O6 — CID 126104590

About (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126104590) has the molecular formula C24H15I2N3O6 and a molecular weight of 695.21 g/mol. Its IUPAC name is (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

• Compound Name: (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• PubChem CID: 126104590
• Molecular Formula: C24H15I2N3O6
• Molecular Weight: 695.21 g/mol
• Exact Mass: 694.91
• IUPAC Name: (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• SMILES: N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)OCO3
• InChI: InChI=1S/C24H15I2N3O6/c25-17-5-13(6-18(26)23(17)32-10-12-1-3-14(4-2-12)29(30)31)22-15-7-20-21(34-11-33-20)8-19(15)35-24(28)16(22)9-27/h1-8,22H,10-11,28H2/t22-/m1/s1
• InChIKey: KTORCCYTRLVZNB-JOCHJYFZSA-N
• XLogP: 5.33
• TPSA: 129.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.21
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The IUPAC name of (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126104590) is (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

What is the SMILES notation for (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The canonical SMILES for (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)OCO3.

What is the InChIKey of (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The InChIKey is KTORCCYTRLVZNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H15I2N3O6/c25-17-5-13(6-18(26)23(17)32-10-12-1-3-14(4-2-12)29(30)31)22-15-7-20-21(34-11-33-20)8-19(15)35-24(28)16(22)9-27/h1-8,22H,10-11,28H2/t22-/m1/s1.

What are the key properties of (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

(8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 695.21 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126104590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).