5-(4-oxobutoxy)benzene-1,3-dicarbonitrile

C12H10N2O2 — CID 176714940

IUPAC5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(OCCCC=O)c1
InChIInChI=1S/C12H10N2O2/c13-8-10-5-11(9-14)7-12(6-10)16-4-2-1-3-15/h3,5-7H,1-2,4H2
InChIKeyKRYUBOPIRONFDK-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.79
Rot. Bonds5

About 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile

5-(4-oxobutoxy)benzene-1,3-dicarbonitrile (PubChem CID 176714940) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
PubChem CID176714940
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(OCCCC=O)c1
InChIInChI=1S/C12H10N2O2/c13-8-10-5-11(9-14)7-12(6-10)16-4-2-1-3-15/h3,5-7H,1-2,4H2
InChIKeyKRYUBOPIRONFDK-UHFFFAOYSA-N
XLogP1.79
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile (CID 176714940) is 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(OCCCC=O)c1.
What is the InChIKey of 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile?
The InChIKey is KRYUBOPIRONFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-8-10-5-11(9-14)7-12(6-10)16-4-2-1-3-15/h3,5-7H,1-2,4H2.
What are the key properties of 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile?
5-(4-oxobutoxy)benzene-1,3-dicarbonitrile has a molecular weight of 214.22 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxobutoxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 176714940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).