2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile

C12H14N2O — CID 130418221

IUPAC2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2(N)CCOC2)cc1
InChIInChI=1S/C12H14N2O/c13-7-5-10-1-3-11(4-2-10)12(14)6-8-15-9-12/h1-4H,5-6,8-9,14H2
InChIKeyMXMBYHHEPDBNBZ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.33
Rot. Bonds2

About 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile

2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile (PubChem CID 130418221) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile
PubChem CID130418221
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2(N)CCOC2)cc1
InChIInChI=1S/C12H14N2O/c13-7-5-10-1-3-11(4-2-10)12(14)6-8-15-9-12/h1-4H,5-6,8-9,14H2
InChIKeyMXMBYHHEPDBNBZ-UHFFFAOYSA-N
XLogP1.33
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile (CID 130418221) is 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile is N#CCc1ccc(C2(N)CCOC2)cc1.
What is the InChIKey of 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile?
The InChIKey is MXMBYHHEPDBNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-7-5-10-1-3-11(4-2-10)12(14)6-8-15-9-12/h1-4H,5-6,8-9,14H2.
What are the key properties of 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile?
2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 130418221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).