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

C19H23N — CID 19005384

IUPAC4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCCCCCC1C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C19H23N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7,9-14,16H,2-6,8H2,1H3
InChIKeyDWNQUSBYRDRFAQ-UHFFFAOYSA-N
MW265.40 g/mol
LogP5.49
Rot. Bonds6

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

4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 19005384) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID19005384
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCCCCCC1C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C19H23N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7,9-14,16H,2-6,8H2,1H3
InChIKeyDWNQUSBYRDRFAQ-UHFFFAOYSA-N
XLogP5.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.40
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile (CID 19005384) is 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile is CCCCCCC1C=CC(c2ccc(C#N)cc2)=CC1.
What is the InChIKey of 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is DWNQUSBYRDRFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7,9-14,16H,2-6,8H2,1H3.
What are the key properties of 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile?
4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 265.40 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 19005384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).