3-tert-butyl-1,2-benzoxazole-6-carbaldehyde

C12H13NO2 — CID 105455201

IUPAC3-tert-butyl-1,2-benzoxazole-6-carbaldehyde
SMILESCC(C)(C)c1noc2cc(C=O)ccc12
InChIInChI=1S/C12H13NO2/c1-12(2,3)11-9-5-4-8(7-14)6-10(9)15-13-11/h4-7H,1-3H3
InChIKeyIIVNQQBNCPOGPB-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.94
Rot. Bonds1

About 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde

3-tert-butyl-1,2-benzoxazole-6-carbaldehyde (PubChem CID 105455201) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-1,2-benzoxazole-6-carbaldehyde
PubChem CID105455201
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-tert-butyl-1,2-benzoxazole-6-carbaldehyde
SMILESCC(C)(C)c1noc2cc(C=O)ccc12
InChIInChI=1S/C12H13NO2/c1-12(2,3)11-9-5-4-8(7-14)6-10(9)15-13-11/h4-7H,1-3H3
InChIKeyIIVNQQBNCPOGPB-UHFFFAOYSA-N
XLogP2.94
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-1,2-benzoxazol-6-yl)ethanamine
CID 105472824
3-methyl-2,1-benzoxazole-6-carbaldehyde
CID 105431537
3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde
CID 177221245
6-fluoro-1,2-benzoxazole-3-carbaldehyde
CID 89169705
3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde
CID 105498862
3-bromo-2-fluoro-1-benzofuran-6-carbaldehyde
CID 71378043
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
7-bromodibenzofuran-3-carbaldehyde
CID 59412938
9-tert-butylcarbazole-3,6-dicarbaldehyde
CID 140847857
2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
CID 129115921
2-oxochromene-4,7-dicarbaldehyde
CID 90255777
4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde
CID 114076972

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde (CID 105455201) is 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde is CC(C)(C)c1noc2cc(C=O)ccc12.
What is the InChIKey of 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde?
The InChIKey is IIVNQQBNCPOGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,3)11-9-5-4-8(7-14)6-10(9)15-13-11/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde?
3-tert-butyl-1,2-benzoxazole-6-carbaldehyde has a molecular weight of 203.24 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 105455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).