2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile

C9H5IN2O — CID 68572121

IUPAC2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile
SMILESN#Cc1cccc2nc(CI)oc12
InChIInChI=1S/C9H5IN2O/c10-4-8-12-7-3-1-2-6(5-11)9(7)13-8/h1-3H,4H2
InChIKeyFAHPJQCAZVSMDP-UHFFFAOYSA-N
MW284.06 g/mol
LogP2.63
Rot. Bonds1

About 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile

2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 68572121) has the molecular formula C9H5IN2O and a molecular weight of 284.06 g/mol. Its IUPAC name is 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID68572121
Molecular FormulaC9H5IN2O
Molecular Weight284.06 g/mol
Exact Mass283.94
IUPAC Name2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile
SMILESN#Cc1cccc2nc(CI)oc12
InChIInChI=1S/C9H5IN2O/c10-4-8-12-7-3-1-2-6(5-11)9(7)13-8/h1-3H,4H2
InChIKeyFAHPJQCAZVSMDP-UHFFFAOYSA-N
XLogP2.63
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile (CID 68572121) is 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile is N#Cc1cccc2nc(CI)oc12.
What is the InChIKey of 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is FAHPJQCAZVSMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O/c10-4-8-12-7-3-1-2-6(5-11)9(7)13-8/h1-3H,4H2.
What are the key properties of 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile?
2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 284.06 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 68572121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).