5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one

C12H10N2O4 — CID 116826348

IUPAC5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1=NCCO1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H10N2O4/c15-9(6-11-13-3-4-17-11)7-1-2-10-8(5-7)14-12(16)18-10/h1-2,5H,3-4,6H2,(H,14,16)
InChIKeySTWIGJMONYQMRB-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.12
Rot. Bonds3

About 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one

5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116826348) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
PubChem CID116826348
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1=NCCO1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H10N2O4/c15-9(6-11-13-3-4-17-11)7-1-2-10-8(5-7)14-12(16)18-10/h1-2,5H,3-4,6H2,(H,14,16)
InChIKeySTWIGJMONYQMRB-UHFFFAOYSA-N
XLogP1.12
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116832856
6-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 116826300
6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 116826203
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
2-(4,5-dihydro-1,3-oxazol-2-yl)-1-pyridin-3-ylethanone
CID 116826364
5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 90053957
5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917021
5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
CID 116863919
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one (CID 116826348) is 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one is O=C(CC1=NCCO1)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is STWIGJMONYQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-9(6-11-13-3-4-17-11)7-1-2-10-8(5-7)14-12(16)18-10/h1-2,5H,3-4,6H2,(H,14,16).
What are the key properties of 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 246.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).