2-acetyl-1,3-benzoxazole-7-carbaldehyde

C10H7NO3 — CID 130851785

IUPAC2-acetyl-1,3-benzoxazole-7-carbaldehyde
SMILESCC(=O)c1nc2cccc(C=O)c2o1
InChIInChI=1S/C10H7NO3/c1-6(13)10-11-8-4-2-3-7(5-12)9(8)14-10/h2-5H,1H3
InChIKeyJZEPGEGPMMPTGH-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.84
Rot. Bonds2

About 2-acetyl-1,3-benzoxazole-7-carbaldehyde

2-acetyl-1,3-benzoxazole-7-carbaldehyde (PubChem CID 130851785) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-acetyl-1,3-benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name2-acetyl-1,3-benzoxazole-7-carbaldehyde
PubChem CID130851785
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name2-acetyl-1,3-benzoxazole-7-carbaldehyde
SMILESCC(=O)c1nc2cccc(C=O)c2o1
InChIInChI=1S/C10H7NO3/c1-6(13)10-11-8-4-2-3-7(5-12)9(8)14-10/h2-5H,1H3
InChIKeyJZEPGEGPMMPTGH-UHFFFAOYSA-N
XLogP1.84
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyl-1,3-benzoxazole-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-hydroxy-1,3-benzoxazol-2-yl)ethanone
CID 119005497
2-methoxy-1,3-benzoxazole-7-carbaldehyde
CID 131191307
2-acetyl-1,3-benzoxazole-7-carboxamide
CID 119020331
2-(2-acetyl-1,3-benzoxazol-7-yl)acetonitrile
CID 119009609
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474
methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
CID 130950941
3-acetyl-2-hydroxybenzaldehyde
CID 10975813
8-acetylnaphthalene-1-carbaldehyde
CID 14613312
potassium 7-bromo-1,3-benzoxazole-2-carboxylate
CID 162763817
2-methoxy-1,3-benzoxazole-4-carbaldehyde
CID 117274008
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanone
CID 82230213
1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone
CID 119014536

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3-benzoxazole-7-carbaldehyde?
The IUPAC name of 2-acetyl-1,3-benzoxazole-7-carbaldehyde (CID 130851785) is 2-acetyl-1,3-benzoxazole-7-carbaldehyde.
What is the SMILES notation for 2-acetyl-1,3-benzoxazole-7-carbaldehyde?
The canonical SMILES for 2-acetyl-1,3-benzoxazole-7-carbaldehyde is CC(=O)c1nc2cccc(C=O)c2o1.
What is the InChIKey of 2-acetyl-1,3-benzoxazole-7-carbaldehyde?
The InChIKey is JZEPGEGPMMPTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-6(13)10-11-8-4-2-3-7(5-12)9(8)14-10/h2-5H,1H3.
What are the key properties of 2-acetyl-1,3-benzoxazole-7-carbaldehyde?
2-acetyl-1,3-benzoxazole-7-carbaldehyde has a molecular weight of 189.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3-benzoxazole-7-carbaldehyde is sourced from PubChem (CID 130851785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).