5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde

C11H10BrNO2 — CID 83902756

IUPAC5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde
SMILESCC(C)c1nc2cc(Br)cc(C=O)c2o1
InChIInChI=1S/C11H10BrNO2/c1-6(2)11-13-9-4-8(12)3-7(5-14)10(9)15-11/h3-6H,1-2H3
InChIKeyZFDAHSFJHZDVDR-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.53
Rot. Bonds2

About 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde

5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde (PubChem CID 83902756) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde
PubChem CID83902756
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde
SMILESCC(C)c1nc2cc(Br)cc(C=O)c2o1
InChIInChI=1S/C11H10BrNO2/c1-6(2)11-13-9-4-8(12)3-7(5-14)10(9)15-11/h3-6H,1-2H3
InChIKeyZFDAHSFJHZDVDR-UHFFFAOYSA-N
XLogP3.53
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde?
The IUPAC name of 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde (CID 83902756) is 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde.
What is the SMILES notation for 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde?
The canonical SMILES for 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde is CC(C)c1nc2cc(Br)cc(C=O)c2o1.
What is the InChIKey of 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde?
The InChIKey is ZFDAHSFJHZDVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-6(2)11-13-9-4-8(12)3-7(5-14)10(9)15-11/h3-6H,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde?
5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde has a molecular weight of 268.11 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde is sourced from PubChem (CID 83902756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).