6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole

C12H14INO — CID 163452378

IUPAC6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole
SMILESCCC[C@H](C)c1nc2ccc(I)cc2o1
InChIInChI=1S/C12H14INO/c1-3-4-8(2)12-14-10-6-5-9(13)7-11(10)15-12/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyBHQOZCPYQBVYID-QMMMGPOBSA-N
MW315.15 g/mol
LogP4.34
Rot. Bonds3

About 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole

6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole (PubChem CID 163452378) has the molecular formula C12H14INO and a molecular weight of 315.15 g/mol. Its IUPAC name is 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole
PubChem CID163452378
Molecular FormulaC12H14INO
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Name6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole
SMILESCCC[C@H](C)c1nc2ccc(I)cc2o1
InChIInChI=1S/C12H14INO/c1-3-4-8(2)12-14-10-6-5-9(13)7-11(10)15-12/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyBHQOZCPYQBVYID-QMMMGPOBSA-N
XLogP4.34
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole?
The IUPAC name of 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole (CID 163452378) is 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole is CCC[C@H](C)c1nc2ccc(I)cc2o1.
What is the InChIKey of 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole?
The InChIKey is BHQOZCPYQBVYID-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14INO/c1-3-4-8(2)12-14-10-6-5-9(13)7-11(10)15-12/h5-8H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole?
6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole has a molecular weight of 315.15 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[(2S)-pentan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 163452378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).