6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile

C10H11NO — CID 68739653

IUPAC6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile
SMILESCCCC1(C#N)C=CC=CC1=O
InChIInChI=1S/C10H11NO/c1-2-6-10(8-11)7-4-3-5-9(10)12/h3-5,7H,2,6H2,1H3
InChIKeyWBZJTOYPNYJTGO-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.99
Rot. Bonds2

About 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile

6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 68739653) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID68739653
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile
SMILESCCCC1(C#N)C=CC=CC1=O
InChIInChI=1S/C10H11NO/c1-2-6-10(8-11)7-4-3-5-9(10)12/h3-5,7H,2,6H2,1H3
InChIKeyWBZJTOYPNYJTGO-UHFFFAOYSA-N
XLogP1.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile (CID 68739653) is 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile is CCCC1(C#N)C=CC=CC1=O.
What is the InChIKey of 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is WBZJTOYPNYJTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-6-10(8-11)7-4-3-5-9(10)12/h3-5,7H,2,6H2,1H3.
What are the key properties of 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile?
6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 68739653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).