1-benzyl-3-iodo-4-nitroindazole

C14H10IN3O2 — CID 67259890

IUPAC1-benzyl-3-iodo-4-nitroindazole
SMILESO=[N+]([O-])c1cccc2c1c(I)nn2Cc1ccccc1
InChIInChI=1S/C14H10IN3O2/c15-14-13-11(7-4-8-12(13)18(19)20)17(16-14)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyBMEHCCDPHRZBFQ-UHFFFAOYSA-N
MW379.16 g/mol
LogP3.60
Rot. Bonds3

About 1-benzyl-3-iodo-4-nitroindazole

1-benzyl-3-iodo-4-nitroindazole (PubChem CID 67259890) has the molecular formula C14H10IN3O2 and a molecular weight of 379.16 g/mol. Its IUPAC name is 1-benzyl-3-iodo-4-nitroindazole.

Molecular Properties

Compound Name1-benzyl-3-iodo-4-nitroindazole
PubChem CID67259890
Molecular FormulaC14H10IN3O2
Molecular Weight379.16 g/mol
Exact Mass378.98
IUPAC Name1-benzyl-3-iodo-4-nitroindazole
SMILESO=[N+]([O-])c1cccc2c1c(I)nn2Cc1ccccc1
InChIInChI=1S/C14H10IN3O2/c15-14-13-11(7-4-8-12(13)18(19)20)17(16-14)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyBMEHCCDPHRZBFQ-UHFFFAOYSA-N
XLogP3.60
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-benzyl-3-iodo-4-nitroindazole?
The IUPAC name of 1-benzyl-3-iodo-4-nitroindazole (CID 67259890) is 1-benzyl-3-iodo-4-nitroindazole.
What is the SMILES notation for 1-benzyl-3-iodo-4-nitroindazole?
The canonical SMILES for 1-benzyl-3-iodo-4-nitroindazole is O=[N+]([O-])c1cccc2c1c(I)nn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-iodo-4-nitroindazole?
The InChIKey is BMEHCCDPHRZBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O2/c15-14-13-11(7-4-8-12(13)18(19)20)17(16-14)9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 1-benzyl-3-iodo-4-nitroindazole?
1-benzyl-3-iodo-4-nitroindazole has a molecular weight of 379.16 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-iodo-4-nitroindazole is sourced from PubChem (CID 67259890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).