5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile

C11H13NO — CID 19079894

IUPAC5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
SMILESCCCCC1=CCC=C(C#N)C1=O
InChIInChI=1S/C11H13NO/c1-2-3-5-9-6-4-7-10(8-12)11(9)13/h6-7H,2-5H2,1H3
InChIKeyDNNULQICEYNXKT-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.53
Rot. Bonds3

About 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile

5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 19079894) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
PubChem CID19079894
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
SMILESCCCCC1=CCC=C(C#N)C1=O
InChIInChI=1S/C11H13NO/c1-2-3-5-9-6-4-7-10(8-12)11(9)13/h6-7H,2-5H2,1H3
InChIKeyDNNULQICEYNXKT-UHFFFAOYSA-N
XLogP2.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile (CID 19079894) is 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile is CCCCC1=CCC=C(C#N)C1=O.
What is the InChIKey of 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is DNNULQICEYNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-3-5-9-6-4-7-10(8-12)11(9)13/h6-7H,2-5H2,1H3.
What are the key properties of 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 19079894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).