2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile

C13H10N2O3 — CID 82084841

IUPAC2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CC#N
InChIInChI=1S/C13H10N2O3/c1-8-10(4-5-14)15-13(18-8)9-2-3-11-12(6-9)17-7-16-11/h2-3,6H,4,7H2,1H3
InChIKeySJRWTGJCTYFBNI-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.44
Rot. Bonds2

About 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile

2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile (PubChem CID 82084841) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
PubChem CID82084841
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CC#N
InChIInChI=1S/C13H10N2O3/c1-8-10(4-5-14)15-13(18-8)9-2-3-11-12(6-9)17-7-16-11/h2-3,6H,4,7H2,1H3
InChIKeySJRWTGJCTYFBNI-UHFFFAOYSA-N
XLogP2.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-pyrimidin-2-ylacetamide
CID 110676935
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-(3,5-dimethylmorpholin-4-yl)ethanone
CID 110631262
N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
CID 143186033
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(4-methoxybutyl)acetamide
CID 110610249
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
CID 18760357
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110371664
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(2-pyrrolidin-1-ylpropyl)acetamide
CID 110620524
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 110422203

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile (CID 82084841) is 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile is Cc1oc(-c2ccc3c(c2)OCO3)nc1CC#N.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile?
The InChIKey is SJRWTGJCTYFBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-8-10(4-5-14)15-13(18-8)9-2-3-11-12(6-9)17-7-16-11/h2-3,6H,4,7H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile?
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile has a molecular weight of 242.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile is sourced from PubChem (CID 82084841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).