7a-iodo-2-methyl-3aH-1,3-benzoxazole

C8H8INO — CID 70947847

IUPAC7a-iodo-2-methyl-3aH-1,3-benzoxazole
SMILESCC1=NC2C=CC=CC2(I)O1
InChIInChI=1S/C8H8INO/c1-6-10-7-4-2-3-5-8(7,9)11-6/h2-5,7H,1H3
InChIKeyJWKSSJQMTZGDLM-UHFFFAOYSA-N
MW261.06 g/mol
LogP2.06
Rot. Bonds

About 7a-iodo-2-methyl-3aH-1,3-benzoxazole

7a-iodo-2-methyl-3aH-1,3-benzoxazole (PubChem CID 70947847) has the molecular formula C8H8INO and a molecular weight of 261.06 g/mol. Its IUPAC name is 7a-iodo-2-methyl-3aH-1,3-benzoxazole.

Molecular Properties

Compound Name7a-iodo-2-methyl-3aH-1,3-benzoxazole
PubChem CID70947847
Molecular FormulaC8H8INO
Molecular Weight261.06 g/mol
Exact Mass260.97
IUPAC Name7a-iodo-2-methyl-3aH-1,3-benzoxazole
SMILESCC1=NC2C=CC=CC2(I)O1
InChIInChI=1S/C8H8INO/c1-6-10-7-4-2-3-5-8(7,9)11-6/h2-5,7H,1H3
InChIKeyJWKSSJQMTZGDLM-UHFFFAOYSA-N
XLogP2.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7a-iodo-2-methyl-3aH-1,3-benzoxazole?
The IUPAC name of 7a-iodo-2-methyl-3aH-1,3-benzoxazole (CID 70947847) is 7a-iodo-2-methyl-3aH-1,3-benzoxazole.
What is the SMILES notation for 7a-iodo-2-methyl-3aH-1,3-benzoxazole?
The canonical SMILES for 7a-iodo-2-methyl-3aH-1,3-benzoxazole is CC1=NC2C=CC=CC2(I)O1.
What is the InChIKey of 7a-iodo-2-methyl-3aH-1,3-benzoxazole?
The InChIKey is JWKSSJQMTZGDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO/c1-6-10-7-4-2-3-5-8(7,9)11-6/h2-5,7H,1H3.
What are the key properties of 7a-iodo-2-methyl-3aH-1,3-benzoxazole?
7a-iodo-2-methyl-3aH-1,3-benzoxazole has a molecular weight of 261.06 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-iodo-2-methyl-3aH-1,3-benzoxazole is sourced from PubChem (CID 70947847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).