2-(iodomethyl)-4-nitroso-1,3-benzoxazole

C8H5IN2O2 — CID 89042202

IUPAC2-(iodomethyl)-4-nitroso-1,3-benzoxazole
SMILESO=Nc1cccc2oc(CI)nc12
InChIInChI=1S/C8H5IN2O2/c9-4-7-10-8-5(11-12)2-1-3-6(8)13-7/h1-3H,4H2
InChIKeySUUYZIBHAHETOG-UHFFFAOYSA-N
MW288.04 g/mol
LogP3.16
Rot. Bonds2

About 2-(iodomethyl)-4-nitroso-1,3-benzoxazole

2-(iodomethyl)-4-nitroso-1,3-benzoxazole (PubChem CID 89042202) has the molecular formula C8H5IN2O2 and a molecular weight of 288.04 g/mol. Its IUPAC name is 2-(iodomethyl)-4-nitroso-1,3-benzoxazole.

Molecular Properties

Compound Name2-(iodomethyl)-4-nitroso-1,3-benzoxazole
PubChem CID89042202
Molecular FormulaC8H5IN2O2
Molecular Weight288.04 g/mol
Exact Mass287.94
IUPAC Name2-(iodomethyl)-4-nitroso-1,3-benzoxazole
SMILESO=Nc1cccc2oc(CI)nc12
InChIInChI=1S/C8H5IN2O2/c9-4-7-10-8-5(11-12)2-1-3-6(8)13-7/h1-3H,4H2
InChIKeySUUYZIBHAHETOG-UHFFFAOYSA-N
XLogP3.16
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-4-nitroso-1,3-benzoxazole?
The IUPAC name of 2-(iodomethyl)-4-nitroso-1,3-benzoxazole (CID 89042202) is 2-(iodomethyl)-4-nitroso-1,3-benzoxazole.
What is the SMILES notation for 2-(iodomethyl)-4-nitroso-1,3-benzoxazole?
The canonical SMILES for 2-(iodomethyl)-4-nitroso-1,3-benzoxazole is O=Nc1cccc2oc(CI)nc12.
What is the InChIKey of 2-(iodomethyl)-4-nitroso-1,3-benzoxazole?
The InChIKey is SUUYZIBHAHETOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O2/c9-4-7-10-8-5(11-12)2-1-3-6(8)13-7/h1-3H,4H2.
What are the key properties of 2-(iodomethyl)-4-nitroso-1,3-benzoxazole?
2-(iodomethyl)-4-nitroso-1,3-benzoxazole has a molecular weight of 288.04 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-4-nitroso-1,3-benzoxazole is sourced from PubChem (CID 89042202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).