1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile

C15H18BrN — CID 65003606

IUPAC1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrN/c1-3-14(4-2)9-15(10-14,11-17)12-5-7-13(16)8-6-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGCIRSLWVSUYNHO-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.81
Rot. Bonds3

About 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile

1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile (PubChem CID 65003606) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile
PubChem CID65003606
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrN/c1-3-14(4-2)9-15(10-14,11-17)12-5-7-13(16)8-6-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGCIRSLWVSUYNHO-UHFFFAOYSA-N
XLogP4.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile (CID 65003606) is 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
The InChIKey is GCIRSLWVSUYNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN/c1-3-14(4-2)9-15(10-14,11-17)12-5-7-13(16)8-6-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile has a molecular weight of 292.22 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65003606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).