4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile

C15H15N — CID 19005543

IUPAC4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCC1C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C15H15N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3,5-10,12H,2,4H2,1H3
InChIKeyRJLANWGTTLPDRN-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.93
Rot. Bonds2

About 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile

4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 19005543) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID19005543
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCC1C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C15H15N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3,5-10,12H,2,4H2,1H3
InChIKeyRJLANWGTTLPDRN-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile (CID 19005543) is 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile is CCC1C=CC(c2ccc(C#N)cc2)=CC1.
What is the InChIKey of 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is RJLANWGTTLPDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3,5-10,12H,2,4H2,1H3.
What are the key properties of 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile?
4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 209.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 19005543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).