4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate

C7H10N2O3 — CID 175072114

IUPAC4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate
SMILESC1=NCCO1.COC(=O)CC#N
InChIInChI=1S/C4H5NO2.C3H5NO/c1-7-4(6)2-3-5;1-2-5-3-4-1/h2H2,1H3;3H,1-2H2
InChIKeyJHKUCKCLLRCQBR-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.12
Rot. Bonds1

About 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate

4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate (PubChem CID 175072114) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate
PubChem CID175072114
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate
SMILESC1=NCCO1.COC(=O)CC#N
InChIInChI=1S/C4H5NO2.C3H5NO/c1-7-4(6)2-3-5;1-2-5-3-4-1/h2H2,1H3;3H,1-2H2
InChIKeyJHKUCKCLLRCQBR-UHFFFAOYSA-N
XLogP0.12
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate?
The IUPAC name of 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate (CID 175072114) is 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate?
The canonical SMILES for 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate is C1=NCCO1.COC(=O)CC#N.
What is the InChIKey of 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate?
The InChIKey is JHKUCKCLLRCQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.C3H5NO/c1-7-4(6)2-3-5;1-2-5-3-4-1/h2H2,1H3;3H,1-2H2.
What are the key properties of 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate?
4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate has a molecular weight of 170.17 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate is sourced from PubChem (CID 175072114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).