4-oxooctane-1,1,2,2-tetracarbonitrile

C12H12N4O — CID 13214271

IUPAC4-oxooctane-1,1,2,2-tetracarbonitrile
SMILESCCCCC(=O)CC(C#N)(C#N)C(C#N)C#N
InChIInChI=1S/C12H12N4O/c1-2-3-4-11(17)5-12(8-15,9-16)10(6-13)7-14/h10H,2-5H2,1H3
InChIKeyURRUFMZKVMFQFF-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.83
Rot. Bonds6

About 4-oxooctane-1,1,2,2-tetracarbonitrile

4-oxooctane-1,1,2,2-tetracarbonitrile (PubChem CID 13214271) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-oxooctane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name4-oxooctane-1,1,2,2-tetracarbonitrile
PubChem CID13214271
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-oxooctane-1,1,2,2-tetracarbonitrile
SMILESCCCCC(=O)CC(C#N)(C#N)C(C#N)C#N
InChIInChI=1S/C12H12N4O/c1-2-3-4-11(17)5-12(8-15,9-16)10(6-13)7-14/h10H,2-5H2,1H3
InChIKeyURRUFMZKVMFQFF-UHFFFAOYSA-N
XLogP1.83
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxooctane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 4-oxooctane-1,1,2,2-tetracarbonitrile (CID 13214271) is 4-oxooctane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 4-oxooctane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 4-oxooctane-1,1,2,2-tetracarbonitrile is CCCCC(=O)CC(C#N)(C#N)C(C#N)C#N.
What is the InChIKey of 4-oxooctane-1,1,2,2-tetracarbonitrile?
The InChIKey is URRUFMZKVMFQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-3-4-11(17)5-12(8-15,9-16)10(6-13)7-14/h10H,2-5H2,1H3.
What are the key properties of 4-oxooctane-1,1,2,2-tetracarbonitrile?
4-oxooctane-1,1,2,2-tetracarbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxooctane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 13214271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).