3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile

C11H8N2O3 — CID 116873199

IUPAC3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc3[nH]c(=O)oc3c2)COC1
InChIInChI=1S/C11H8N2O3/c12-4-11(5-15-6-11)7-1-2-8-9(3-7)16-10(14)13-8/h1-3H,5-6H2,(H,13,14)
InChIKeyWQMKOSKQAROTEY-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.91
Rot. Bonds1

About 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile

3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile (PubChem CID 116873199) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
PubChem CID116873199
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc3[nH]c(=O)oc3c2)COC1
InChIInChI=1S/C11H8N2O3/c12-4-11(5-15-6-11)7-1-2-8-9(3-7)16-10(14)13-8/h1-3H,5-6H2,(H,13,14)
InChIKeyWQMKOSKQAROTEY-UHFFFAOYSA-N
XLogP0.91
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile
CID 116996299
6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
CID 10633971
1-cyano-N-(2-oxo-3H-1,3-benzoxazol-6-yl)cyclopropane-1-carboxamide
CID 115181430
3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
CID 116873126
6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one
CID 116856333
3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
CID 116930147
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
CID 116853847
(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 142272083
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile
CID 116996965

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile (CID 116873199) is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile is N#CC1(c2ccc3[nH]c(=O)oc3c2)COC1.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile?
The InChIKey is WQMKOSKQAROTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-4-11(5-15-6-11)7-1-2-8-9(3-7)16-10(14)13-8/h1-3H,5-6H2,(H,13,14).
What are the key properties of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile?
3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile has a molecular weight of 216.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116873199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).