2-(2-butyl-1,3-oxazol-4-yl)acetonitrile

C9H12N2O — CID 139797522

IUPAC2-(2-butyl-1,3-oxazol-4-yl)acetonitrile
SMILESCCCCc1nc(CC#N)co1
InChIInChI=1S/C9H12N2O/c1-2-3-4-9-11-8(5-6-10)7-12-9/h7H,2-5H2,1H3
InChIKeyUCQWRYVLKWCHKU-UHFFFAOYSA-N
MW164.21 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile

2-(2-butyl-1,3-oxazol-4-yl)acetonitrile (PubChem CID 139797522) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-butyl-1,3-oxazol-4-yl)acetonitrile
PubChem CID139797522
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-(2-butyl-1,3-oxazol-4-yl)acetonitrile
SMILESCCCCc1nc(CC#N)co1
InChIInChI=1S/C9H12N2O/c1-2-3-4-9-11-8(5-6-10)7-12-9/h7H,2-5H2,1H3
InChIKeyUCQWRYVLKWCHKU-UHFFFAOYSA-N
XLogP2.08
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile?
The IUPAC name of 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile (CID 139797522) is 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile?
The canonical SMILES for 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile is CCCCc1nc(CC#N)co1.
What is the InChIKey of 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile?
The InChIKey is UCQWRYVLKWCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-3-4-9-11-8(5-6-10)7-12-9/h7H,2-5H2,1H3.
What are the key properties of 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile?
2-(2-butyl-1,3-oxazol-4-yl)acetonitrile has a molecular weight of 164.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,3-oxazol-4-yl)acetonitrile is sourced from PubChem (CID 139797522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).