2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile

C17H13N2O4P — CID 46848248

IUPAC2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile
SMILESCOP(=O)(OC)C1(C(C#N)C#N)C(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H13N2O4P/c1-22-24(21,23-2)17(12(9-18)10-19)14-8-4-6-11-5-3-7-13(15(11)14)16(17)20/h3-8,12H,1-2H3
InChIKeyMQTOHHSGDRKTCZ-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.38
Rot. Bonds4

About 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile

2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile (PubChem CID 46848248) has the molecular formula C17H13N2O4P and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile
PubChem CID46848248
Molecular FormulaC17H13N2O4P
Molecular Weight340.28 g/mol
Exact Mass340.06
IUPAC Name2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile
SMILESCOP(=O)(OC)C1(C(C#N)C#N)C(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H13N2O4P/c1-22-24(21,23-2)17(12(9-18)10-19)14-8-4-6-11-5-3-7-13(15(11)14)16(17)20/h3-8,12H,1-2H3
InChIKeyMQTOHHSGDRKTCZ-UHFFFAOYSA-N
XLogP3.38
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile?
The IUPAC name of 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile (CID 46848248) is 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile.
What is the SMILES notation for 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile?
The canonical SMILES for 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile is COP(=O)(OC)C1(C(C#N)C#N)C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile?
The InChIKey is MQTOHHSGDRKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O4P/c1-22-24(21,23-2)17(12(9-18)10-19)14-8-4-6-11-5-3-7-13(15(11)14)16(17)20/h3-8,12H,1-2H3.
What are the key properties of 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile?
2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile has a molecular weight of 340.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dimethoxyphosphoryl-2-oxoacenaphthylen-1-yl)propanedinitrile is sourced from PubChem (CID 46848248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).