4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile

C14H13N — CID 153394358

IUPAC4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCC1=CCCC=C1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h4-9H,2-3H2,1H3
InChIKeyUHHUNVRATGLMHH-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.68
Rot. Bonds1

About 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile

4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 153394358) has the molecular formula C14H13N and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID153394358
Molecular FormulaC14H13N
Molecular Weight195.26 g/mol
Exact Mass195.10
IUPAC Name4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCC1=CCCC=C1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h4-9H,2-3H2,1H3
InChIKeyUHHUNVRATGLMHH-UHFFFAOYSA-N
XLogP3.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile (CID 153394358) is 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile is CC1=CCCC=C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is UHHUNVRATGLMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h4-9H,2-3H2,1H3.
What are the key properties of 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile?
4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 195.26 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 153394358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).