2-(3-phenylmethoxycyclobutylidene)acetonitrile

C13H13NO — CID 66824115

IUPAC2-(3-phenylmethoxycyclobutylidene)acetonitrile
SMILESN#CC=C1CC(OCc2ccccc2)C1
InChIInChI=1S/C13H13NO/c14-7-6-12-8-13(9-12)15-10-11-4-2-1-3-5-11/h1-6,13H,8-10H2/b12-6-
InChIKeyCFESRZFULNHJJU-SDQBBNPISA-N
MW199.25 g/mol
LogP2.82
Rot. Bonds3

About 2-(3-phenylmethoxycyclobutylidene)acetonitrile

2-(3-phenylmethoxycyclobutylidene)acetonitrile (PubChem CID 66824115) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(3-phenylmethoxycyclobutylidene)acetonitrile.

Molecular Properties

Compound Name2-(3-phenylmethoxycyclobutylidene)acetonitrile
PubChem CID66824115
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-(3-phenylmethoxycyclobutylidene)acetonitrile
SMILESN#CC=C1CC(OCc2ccccc2)C1
InChIInChI=1S/C13H13NO/c14-7-6-12-8-13(9-12)15-10-11-4-2-1-3-5-11/h1-6,13H,8-10H2/b12-6-
InChIKeyCFESRZFULNHJJU-SDQBBNPISA-N
XLogP2.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxycyclobutylidene)acetonitrile?
The IUPAC name of 2-(3-phenylmethoxycyclobutylidene)acetonitrile (CID 66824115) is 2-(3-phenylmethoxycyclobutylidene)acetonitrile.
What is the SMILES notation for 2-(3-phenylmethoxycyclobutylidene)acetonitrile?
The canonical SMILES for 2-(3-phenylmethoxycyclobutylidene)acetonitrile is N#CC=C1CC(OCc2ccccc2)C1.
What is the InChIKey of 2-(3-phenylmethoxycyclobutylidene)acetonitrile?
The InChIKey is CFESRZFULNHJJU-SDQBBNPISA-N. The full InChI is InChI=1S/C13H13NO/c14-7-6-12-8-13(9-12)15-10-11-4-2-1-3-5-11/h1-6,13H,8-10H2/b12-6-.
What are the key properties of 2-(3-phenylmethoxycyclobutylidene)acetonitrile?
2-(3-phenylmethoxycyclobutylidene)acetonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxycyclobutylidene)acetonitrile is sourced from PubChem (CID 66824115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).