4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile

C11H11NO2 — CID 19079938

IUPAC4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
SMILESCCCCC1=CC(=O)C(C#N)=CC1=O
InChIInChI=1S/C11H11NO2/c1-2-3-4-8-5-11(14)9(7-12)6-10(8)13/h5-6H,2-4H2,1H3
InChIKeyKDSUOXRHAVZGQK-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.70
Rot. Bonds3

About 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile

4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 19079938) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
PubChem CID19079938
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
SMILESCCCCC1=CC(=O)C(C#N)=CC1=O
InChIInChI=1S/C11H11NO2/c1-2-3-4-8-5-11(14)9(7-12)6-10(8)13/h5-6H,2-4H2,1H3
InChIKeyKDSUOXRHAVZGQK-UHFFFAOYSA-N
XLogP1.70
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile (CID 19079938) is 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile is CCCCC1=CC(=O)C(C#N)=CC1=O.
What is the InChIKey of 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is KDSUOXRHAVZGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-3-4-8-5-11(14)9(7-12)6-10(8)13/h5-6H,2-4H2,1H3.
What are the key properties of 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 19079938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).