1-butylcyclohexa-2,5-diene-1-carbonitrile

C11H15N — CID 14897252

IUPAC1-butylcyclohexa-2,5-diene-1-carbonitrile
SMILESCCCCC1(C#N)C=CCC=C1
InChIInChI=1S/C11H15N/c1-2-3-7-11(10-12)8-5-4-6-9-11/h5-6,8-9H,2-4,7H2,1H3
InChIKeyFRYUHOUHEMVWQU-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.20
Rot. Bonds3

About 1-butylcyclohexa-2,5-diene-1-carbonitrile

1-butylcyclohexa-2,5-diene-1-carbonitrile (PubChem CID 14897252) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 1-butylcyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1-butylcyclohexa-2,5-diene-1-carbonitrile
PubChem CID14897252
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name1-butylcyclohexa-2,5-diene-1-carbonitrile
SMILESCCCCC1(C#N)C=CCC=C1
InChIInChI=1S/C11H15N/c1-2-3-7-11(10-12)8-5-4-6-9-11/h5-6,8-9H,2-4,7H2,1H3
InChIKeyFRYUHOUHEMVWQU-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylcyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1-butylcyclohexa-2,5-diene-1-carbonitrile (CID 14897252) is 1-butylcyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1-butylcyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1-butylcyclohexa-2,5-diene-1-carbonitrile is CCCCC1(C#N)C=CCC=C1.
What is the InChIKey of 1-butylcyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is FRYUHOUHEMVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-2-3-7-11(10-12)8-5-4-6-9-11/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 1-butylcyclohexa-2,5-diene-1-carbonitrile?
1-butylcyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 161.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylcyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 14897252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).