2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile

C15H19NO — CID 2877760

IUPAC2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile
SMILESCC1(C)CC(CC#N)(c2ccccc2)CCO1
InChIInChI=1S/C15H19NO/c1-14(2)12-15(8-10-16,9-11-17-14)13-6-4-3-5-7-13/h3-7H,8-9,11-12H2,1-2H3
InChIKeyMTJBXSFLKBXROG-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.43
Rot. Bonds2

About 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile

2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile (PubChem CID 2877760) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile
PubChem CID2877760
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile
SMILESCC1(C)CC(CC#N)(c2ccccc2)CCO1
InChIInChI=1S/C15H19NO/c1-14(2)12-15(8-10-16,9-11-17-14)13-6-4-3-5-7-13/h3-7H,8-9,11-12H2,1-2H3
InChIKeyMTJBXSFLKBXROG-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile?
The IUPAC name of 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile (CID 2877760) is 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile?
The canonical SMILES for 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile is CC1(C)CC(CC#N)(c2ccccc2)CCO1.
What is the InChIKey of 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile?
The InChIKey is MTJBXSFLKBXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-14(2)12-15(8-10-16,9-11-17-14)13-6-4-3-5-7-13/h3-7H,8-9,11-12H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile?
2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetonitrile is sourced from PubChem (CID 2877760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).