4-oxopentane-1,1,1-tricarbonitrile

C8H7N3O — CID 139217373

IUPAC4-oxopentane-1,1,1-tricarbonitrile
SMILESCC(=O)CCC(C#N)(C#N)C#N
InChIInChI=1S/C8H7N3O/c1-7(12)2-3-8(4-9,5-10)6-11/h2-3H2,1H3
InChIKeyHFSBHOZXWVQQST-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.91
Rot. Bonds3

About 4-oxopentane-1,1,1-tricarbonitrile

4-oxopentane-1,1,1-tricarbonitrile (PubChem CID 139217373) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-oxopentane-1,1,1-tricarbonitrile.

Molecular Properties

Compound Name4-oxopentane-1,1,1-tricarbonitrile
PubChem CID139217373
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-oxopentane-1,1,1-tricarbonitrile
SMILESCC(=O)CCC(C#N)(C#N)C#N
InChIInChI=1S/C8H7N3O/c1-7(12)2-3-8(4-9,5-10)6-11/h2-3H2,1H3
InChIKeyHFSBHOZXWVQQST-UHFFFAOYSA-N
XLogP0.91
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxopentane-1,1,1-tricarbonitrile?
The IUPAC name of 4-oxopentane-1,1,1-tricarbonitrile (CID 139217373) is 4-oxopentane-1,1,1-tricarbonitrile.
What is the SMILES notation for 4-oxopentane-1,1,1-tricarbonitrile?
The canonical SMILES for 4-oxopentane-1,1,1-tricarbonitrile is CC(=O)CCC(C#N)(C#N)C#N.
What is the InChIKey of 4-oxopentane-1,1,1-tricarbonitrile?
The InChIKey is HFSBHOZXWVQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-7(12)2-3-8(4-9,5-10)6-11/h2-3H2,1H3.
What are the key properties of 4-oxopentane-1,1,1-tricarbonitrile?
4-oxopentane-1,1,1-tricarbonitrile has a molecular weight of 161.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentane-1,1,1-tricarbonitrile is sourced from PubChem (CID 139217373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).