2-[bis(1-cyanoethyl)phosphoryl]propanenitrile

C9H12N3OP — CID 23508578

IUPAC2-[bis(1-cyanoethyl)phosphoryl]propanenitrile
SMILESCC(C#N)P(=O)(C(C)C#N)C(C)C#N
InChIInChI=1S/C9H12N3OP/c1-7(4-10)14(13,8(2)5-11)9(3)6-12/h7-9H,1-3H3
InChIKeyJOIOJBSOOZSRPU-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.09
Rot. Bonds3

About 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile

2-[bis(1-cyanoethyl)phosphoryl]propanenitrile (PubChem CID 23508578) has the molecular formula C9H12N3OP and a molecular weight of 209.19 g/mol. Its IUPAC name is 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile.

Molecular Properties

Compound Name2-[bis(1-cyanoethyl)phosphoryl]propanenitrile
PubChem CID23508578
Molecular FormulaC9H12N3OP
Molecular Weight209.19 g/mol
Exact Mass209.07
IUPAC Name2-[bis(1-cyanoethyl)phosphoryl]propanenitrile
SMILESCC(C#N)P(=O)(C(C)C#N)C(C)C#N
InChIInChI=1S/C9H12N3OP/c1-7(4-10)14(13,8(2)5-11)9(3)6-12/h7-9H,1-3H3
InChIKeyJOIOJBSOOZSRPU-UHFFFAOYSA-N
XLogP2.09
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[bis(1-cyanoethyl)phosphoryl]propanenitrile?
The IUPAC name of 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile (CID 23508578) is 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile.
What is the SMILES notation for 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile?
The canonical SMILES for 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile is CC(C#N)P(=O)(C(C)C#N)C(C)C#N.
What is the InChIKey of 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile?
The InChIKey is JOIOJBSOOZSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3OP/c1-7(4-10)14(13,8(2)5-11)9(3)6-12/h7-9H,1-3H3.
What are the key properties of 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile?
2-[bis(1-cyanoethyl)phosphoryl]propanenitrile has a molecular weight of 209.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-cyanoethyl)phosphoryl]propanenitrile is sourced from PubChem (CID 23508578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).