3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile

C9H12N2O2 — CID 118084893

IUPAC3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile
SMILESCCC(CC#N)C1N=C(C)C(=O)O1
InChIInChI=1S/C9H12N2O2/c1-3-7(4-5-10)8-11-6(2)9(12)13-8/h7-8H,3-4H2,1-2H3
InChIKeyOAEJDSSBIJCYMD-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.27
Rot. Bonds3

About 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile

3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile (PubChem CID 118084893) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile.

Molecular Properties

Compound Name3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile
PubChem CID118084893
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile
SMILESCCC(CC#N)C1N=C(C)C(=O)O1
InChIInChI=1S/C9H12N2O2/c1-3-7(4-5-10)8-11-6(2)9(12)13-8/h7-8H,3-4H2,1-2H3
InChIKeyOAEJDSSBIJCYMD-UHFFFAOYSA-N
XLogP1.27
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile?
The IUPAC name of 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile (CID 118084893) is 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile.
What is the SMILES notation for 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile?
The canonical SMILES for 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile is CCC(CC#N)C1N=C(C)C(=O)O1.
What is the InChIKey of 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile?
The InChIKey is OAEJDSSBIJCYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7(4-5-10)8-11-6(2)9(12)13-8/h7-8H,3-4H2,1-2H3.
What are the key properties of 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile?
3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile has a molecular weight of 180.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile is sourced from PubChem (CID 118084893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).