4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde

C8H9NO2 — CID 14880804

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
SMILESO=Cc1noc2c1CCCC2
InChIInChI=1S/C8H9NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h5H,1-4H2
InChIKeyOBILEGQRRXMNDZ-UHFFFAOYSA-N
MW151.17 g/mol
LogP1.37
Rot. Bonds1

About 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde (PubChem CID 14880804) has the molecular formula C8H9NO2 and a molecular weight of 151.17 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
PubChem CID14880804
Molecular FormulaC8H9NO2
Molecular Weight151.17 g/mol
Exact Mass151.06
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
SMILESO=Cc1noc2c1CCCC2
InChIInChI=1S/C8H9NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h5H,1-4H2
InChIKeyOBILEGQRRXMNDZ-UHFFFAOYSA-N
XLogP1.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 51.37
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 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde (CID 14880804) is 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde is O=Cc1noc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
The InChIKey is OBILEGQRRXMNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h5H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde has a molecular weight of 151.17 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde is sourced from PubChem (CID 14880804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).