3-methyl-2,1-benzoxazole-6-carbaldehyde

C9H7NO2 — CID 105431537

IUPAC3-methyl-2,1-benzoxazole-6-carbaldehyde
SMILESCc1onc2cc(C=O)ccc12
InChIInChI=1S/C9H7NO2/c1-6-8-3-2-7(5-11)4-9(8)10-12-6/h2-5H,1H3
InChIKeyDBDUMFDDXMUMEK-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.95
Rot. Bonds1

About 3-methyl-2,1-benzoxazole-6-carbaldehyde

3-methyl-2,1-benzoxazole-6-carbaldehyde (PubChem CID 105431537) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-methyl-2,1-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2,1-benzoxazole-6-carbaldehyde
PubChem CID105431537
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-methyl-2,1-benzoxazole-6-carbaldehyde
SMILESCc1onc2cc(C=O)ccc12
InChIInChI=1S/C9H7NO2/c1-6-8-3-2-7(5-11)4-9(8)10-12-6/h2-5H,1H3
InChIKeyDBDUMFDDXMUMEK-UHFFFAOYSA-N
XLogP1.95
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.95
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 3-methyl-2,1-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-methyl-2,1-benzoxazole-6-carbaldehyde (CID 105431537) is 3-methyl-2,1-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-methyl-2,1-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-methyl-2,1-benzoxazole-6-carbaldehyde is Cc1onc2cc(C=O)ccc12.
What is the InChIKey of 3-methyl-2,1-benzoxazole-6-carbaldehyde?
The InChIKey is DBDUMFDDXMUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-6-8-3-2-7(5-11)4-9(8)10-12-6/h2-5H,1H3.
What are the key properties of 3-methyl-2,1-benzoxazole-6-carbaldehyde?
3-methyl-2,1-benzoxazole-6-carbaldehyde has a molecular weight of 161.16 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,1-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 105431537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).