2-[butyl(ethyl)phosphoryl]propanedinitrile

C9H15N2OP — CID 20715358

IUPAC2-[butyl(ethyl)phosphoryl]propanedinitrile
SMILESCCCCP(=O)(CC)C(C#N)C#N
InChIInChI=1S/C9H15N2OP/c1-3-5-6-13(12,4-2)9(7-10)8-11/h9H,3-6H2,1-2H3
InChIKeyFMRDTSGZQMQKHG-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.59
Rot. Bonds5

About 2-[butyl(ethyl)phosphoryl]propanedinitrile

2-[butyl(ethyl)phosphoryl]propanedinitrile (PubChem CID 20715358) has the molecular formula C9H15N2OP and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-[butyl(ethyl)phosphoryl]propanedinitrile.

Molecular Properties

Compound Name2-[butyl(ethyl)phosphoryl]propanedinitrile
PubChem CID20715358
Molecular FormulaC9H15N2OP
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name2-[butyl(ethyl)phosphoryl]propanedinitrile
SMILESCCCCP(=O)(CC)C(C#N)C#N
InChIInChI=1S/C9H15N2OP/c1-3-5-6-13(12,4-2)9(7-10)8-11/h9H,3-6H2,1-2H3
InChIKeyFMRDTSGZQMQKHG-UHFFFAOYSA-N
XLogP2.59
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)phosphoryl]propanedinitrile?
The IUPAC name of 2-[butyl(ethyl)phosphoryl]propanedinitrile (CID 20715358) is 2-[butyl(ethyl)phosphoryl]propanedinitrile.
What is the SMILES notation for 2-[butyl(ethyl)phosphoryl]propanedinitrile?
The canonical SMILES for 2-[butyl(ethyl)phosphoryl]propanedinitrile is CCCCP(=O)(CC)C(C#N)C#N.
What is the InChIKey of 2-[butyl(ethyl)phosphoryl]propanedinitrile?
The InChIKey is FMRDTSGZQMQKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2OP/c1-3-5-6-13(12,4-2)9(7-10)8-11/h9H,3-6H2,1-2H3.
What are the key properties of 2-[butyl(ethyl)phosphoryl]propanedinitrile?
2-[butyl(ethyl)phosphoryl]propanedinitrile has a molecular weight of 198.21 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)phosphoryl]propanedinitrile is sourced from PubChem (CID 20715358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).