4,5-diethylcyclohexa-1,5-diene-1-carbonitrile

C11H15N — CID 142307277

IUPAC4,5-diethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCCC1=CC(C#N)=CCC1CC
InChIInChI=1S/C11H15N/c1-3-10-6-5-9(8-12)7-11(10)4-2/h5,7,10H,3-4,6H2,1-2H3
InChIKeyBLLAUZBCRNCOIN-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.20
Rot. Bonds2

About 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile

4,5-diethylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142307277) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4,5-diethylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID142307277
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name4,5-diethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCCC1=CC(C#N)=CCC1CC
InChIInChI=1S/C11H15N/c1-3-10-6-5-9(8-12)7-11(10)4-2/h5,7,10H,3-4,6H2,1-2H3
InChIKeyBLLAUZBCRNCOIN-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

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Related Compounds

1,7-diethyl-3-methylcyclohepta-1,3-diene
CID 123642544
4-heptylcyclohexa-1,5-diene-1-carbonitrile
CID 90815913
5-ethyl-4-methylcyclohexa-1,5-dien-1-amine
CID 163507973
2-(2-ethylcyclobut-2-en-1-yl)ethanamine
CID 123785656
6-amino-3-methylcyclohexa-1,3-diene-1-carbonitrile
CID 137427519
1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile
CID 153411022
1,3,5-triethylcyclopentene
CID 157204030
cyclobuta-1,3-diene-1,3-dicarbonitrile
CID 101482688
4-aminocyclohexa-1,5-diene-1-carbonitrile
CID 91284894
3-ethyl-2,3-dihydropyridine-4-carbonitrile
CID 166775147
3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile
CID 163490362
1,5-diethyl-3-methylcyclopenta-1,3-diene
CID 87973123

Frequently Asked Questions

What is the IUPAC name of 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile (CID 142307277) is 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile is CCC1=CC(C#N)=CCC1CC.
What is the InChIKey of 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is BLLAUZBCRNCOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-3-10-6-5-9(8-12)7-11(10)4-2/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile?
4,5-diethylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 161.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).