3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine

C18H12I2N8O2 — CID 161207601

IUPAC3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine
SMILESIc1cnc2cc(-c3cn[nH]n3)ccn12.O=[N+]([O-])/C=C/c1ccn2c(I)cnc2c1
InChIInChI=1S/C9H6IN5.C9H6IN3O2/c10-8-5-11-9-3-6(1-2-15(8)9)7-4-12-14-13-7;10-8-6-11-9-5-7(1-3-12(8)9)2-4-13(14)15/h1-5H,(H,12,13,14);1-6H/b;4-2+
InChIKeyUVUVHAZWZWDFKD-QGLCECKVSA-N
MW626.16 g/mol
LogP3.91
Rot. Bonds3

About 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine

3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine (PubChem CID 161207601) has the molecular formula C18H12I2N8O2 and a molecular weight of 626.16 g/mol. Its IUPAC name is 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine
PubChem CID161207601
Molecular FormulaC18H12I2N8O2
Molecular Weight626.16 g/mol
Exact Mass625.92
IUPAC Name3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine
SMILESIc1cnc2cc(-c3cn[nH]n3)ccn12.O=[N+]([O-])/C=C/c1ccn2c(I)cnc2c1
InChIInChI=1S/C9H6IN5.C9H6IN3O2/c10-8-5-11-9-3-6(1-2-15(8)9)7-4-12-14-13-7;10-8-6-11-9-5-7(1-3-12(8)9)2-4-13(14)15/h1-5H,(H,12,13,14);1-6H/b;4-2+
InChIKeyUVUVHAZWZWDFKD-QGLCECKVSA-N
XLogP3.91
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine (CID 161207601) is 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine is Ic1cnc2cc(-c3cn[nH]n3)ccn12.O=[N+]([O-])/C=C/c1ccn2c(I)cnc2c1.
What is the InChIKey of 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine?
The InChIKey is UVUVHAZWZWDFKD-QGLCECKVSA-N. The full InChI is InChI=1S/C9H6IN5.C9H6IN3O2/c10-8-5-11-9-3-6(1-2-15(8)9)7-4-12-14-13-7;10-8-6-11-9-5-7(1-3-12(8)9)2-4-13(14)15/h1-5H,(H,12,13,14);1-6H/b;4-2+.
What are the key properties of 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine?
3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine has a molecular weight of 626.16 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7-[(E)-2-nitroethenyl]imidazo[1,2-a]pyridine;3-iodo-7-(2H-triazol-4-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 161207601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).