2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile

C5H6N2O — CID 145310495

IUPAC2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile
SMILESCC1=NC(C#N)CO1
InChIInChI=1S/C5H6N2O/c1-4-7-5(2-6)3-8-4/h5H,3H2,1H3
InChIKeyMROFUPPACSSGCC-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.33
Rot. Bonds

About 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile

2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile (PubChem CID 145310495) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile
PubChem CID145310495
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile
SMILESCC1=NC(C#N)CO1
InChIInChI=1S/C5H6N2O/c1-4-7-5(2-6)3-8-4/h5H,3H2,1H3
InChIKeyMROFUPPACSSGCC-UHFFFAOYSA-N
XLogP0.33
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile (CID 145310495) is 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile is CC1=NC(C#N)CO1.
What is the InChIKey of 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile?
The InChIKey is MROFUPPACSSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-4-7-5(2-6)3-8-4/h5H,3H2,1H3.
What are the key properties of 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile?
2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile has a molecular weight of 110.12 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 145310495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).