3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal

C10H7NO3 — CID 169459247

IUPAC3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal
SMILESO=CC=Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H7NO3/c12-5-1-2-7-3-4-8-9(6-7)14-10(13)11-8/h1-6H,(H,11,13)
InChIKeyOGRDHRFHJMDVPR-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.33
Rot. Bonds2

About 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal

3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal (PubChem CID 169459247) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal
PubChem CID169459247
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal
SMILESO=CC=Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H7NO3/c12-5-1-2-7-3-4-8-9(6-7)14-10(13)11-8/h1-6H,(H,11,13)
InChIKeyOGRDHRFHJMDVPR-UHFFFAOYSA-N
XLogP1.33
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170499340
6-(3-aminoprop-1-enyl)-3H-1,3-benzoxazol-2-one
CID 169463735
(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 142272083
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170485469
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761476
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal?
The IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal (CID 169459247) is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal is O=CC=Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal?
The InChIKey is OGRDHRFHJMDVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-5-1-2-7-3-4-8-9(6-7)14-10(13)11-8/h1-6H,(H,11,13).
What are the key properties of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal?
3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal has a molecular weight of 189.17 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal is sourced from PubChem (CID 169459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).