2-benzyloxolane-3-carbonitrile

C12H13NO — CID 79368490

IUPAC2-benzyloxolane-3-carbonitrile
SMILESN#CC1CCOC1Cc1ccccc1
InChIInChI=1S/C12H13NO/c13-9-11-6-7-14-12(11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-8H2
InChIKeyJPJWXOXTWSVPQA-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.16
Rot. Bonds2

About 2-benzyloxolane-3-carbonitrile

2-benzyloxolane-3-carbonitrile (PubChem CID 79368490) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-benzyloxolane-3-carbonitrile.

Molecular Properties

Compound Name2-benzyloxolane-3-carbonitrile
PubChem CID79368490
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-benzyloxolane-3-carbonitrile
SMILESN#CC1CCOC1Cc1ccccc1
InChIInChI=1S/C12H13NO/c13-9-11-6-7-14-12(11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-8H2
InChIKeyJPJWXOXTWSVPQA-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyloxolane-3-carbonitrile?
The IUPAC name of 2-benzyloxolane-3-carbonitrile (CID 79368490) is 2-benzyloxolane-3-carbonitrile.
What is the SMILES notation for 2-benzyloxolane-3-carbonitrile?
The canonical SMILES for 2-benzyloxolane-3-carbonitrile is N#CC1CCOC1Cc1ccccc1.
What is the InChIKey of 2-benzyloxolane-3-carbonitrile?
The InChIKey is JPJWXOXTWSVPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c13-9-11-6-7-14-12(11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-8H2.
What are the key properties of 2-benzyloxolane-3-carbonitrile?
2-benzyloxolane-3-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyloxolane-3-carbonitrile is sourced from PubChem (CID 79368490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).