3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal

C10H11NO3 — CID 89270870

IUPAC3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal
SMILESO=CCCn1c2c(oc1=O)C=CCC2
InChIInChI=1S/C10H11NO3/c12-7-3-6-11-8-4-1-2-5-9(8)14-10(11)13/h2,5,7H,1,3-4,6H2
InChIKeyGSKSEUPGQBCHAX-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.99
Rot. Bonds3

About 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal

3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal (PubChem CID 89270870) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal.

Molecular Properties

Compound Name3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal
PubChem CID89270870
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal
SMILESO=CCCn1c2c(oc1=O)C=CCC2
InChIInChI=1S/C10H11NO3/c12-7-3-6-11-8-4-1-2-5-9(8)14-10(11)13/h2,5,7H,1,3-4,6H2
InChIKeyGSKSEUPGQBCHAX-UHFFFAOYSA-N
XLogP0.99
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal?
The IUPAC name of 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal (CID 89270870) is 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal.
What is the SMILES notation for 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal?
The canonical SMILES for 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal is O=CCCn1c2c(oc1=O)C=CCC2.
What is the InChIKey of 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal?
The InChIKey is GSKSEUPGQBCHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-7-3-6-11-8-4-1-2-5-9(8)14-10(11)13/h2,5,7H,1,3-4,6H2.
What are the key properties of 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal?
3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal has a molecular weight of 193.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-4,5-dihydro-1,3-benzoxazol-3-yl)propanal is sourced from PubChem (CID 89270870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).