3,3-diethyl-1-phenylcyclobutane-1-carbonitrile

C15H19N — CID 23294999

IUPAC3,3-diethyl-1-phenylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H19N/c1-3-14(4-2)10-15(11-14,12-16)13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3
InChIKeyISXFICABRCXSQN-UHFFFAOYSA-N
MW213.32 g/mol
LogP4.05
Rot. Bonds3

About 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile

3,3-diethyl-1-phenylcyclobutane-1-carbonitrile (PubChem CID 23294999) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-diethyl-1-phenylcyclobutane-1-carbonitrile
PubChem CID23294999
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name3,3-diethyl-1-phenylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H19N/c1-3-14(4-2)10-15(11-14,12-16)13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3
InChIKeyISXFICABRCXSQN-UHFFFAOYSA-N
XLogP4.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile (CID 23294999) is 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is ISXFICABRCXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-3-14(4-2)10-15(11-14,12-16)13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile?
3,3-diethyl-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 213.32 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 23294999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).