2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile

C12H15N2O5P — CID 89108907

IUPAC2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
SMILESCCOP(=O)(COc1cc(N=O)ccc1C#N)OCC
InChIInChI=1S/C12H15N2O5P/c1-3-18-20(16,19-4-2)9-17-12-7-11(14-15)6-5-10(12)8-13/h5-7H,3-4,9H2,1-2H3
InChIKeyCWLXWDAAKJIMLN-UHFFFAOYSA-N
MW298.24 g/mol
LogP3.56
Rot. Bonds8

About 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile

2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile (PubChem CID 89108907) has the molecular formula C12H15N2O5P and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
PubChem CID89108907
Molecular FormulaC12H15N2O5P
Molecular Weight298.24 g/mol
Exact Mass298.07
IUPAC Name2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
SMILESCCOP(=O)(COc1cc(N=O)ccc1C#N)OCC
InChIInChI=1S/C12H15N2O5P/c1-3-18-20(16,19-4-2)9-17-12-7-11(14-15)6-5-10(12)8-13/h5-7H,3-4,9H2,1-2H3
InChIKeyCWLXWDAAKJIMLN-UHFFFAOYSA-N
XLogP3.56
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
CID 59810072
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168603465
3-(diethoxyphosphorylmethoxy)-4-methylaniline
CID 59810332
2-methyl-5-nitrosobenzonitrile
CID 89161779
4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
CID 135072070
4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
CID 71387702
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
2-ethyl-4-[(5-nitroso-2-pyridinyl)oxy]benzonitrile
CID 118928198

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile?
The IUPAC name of 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile (CID 89108907) is 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile.
What is the SMILES notation for 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile?
The canonical SMILES for 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile is CCOP(=O)(COc1cc(N=O)ccc1C#N)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile?
The InChIKey is CWLXWDAAKJIMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O5P/c1-3-18-20(16,19-4-2)9-17-12-7-11(14-15)6-5-10(12)8-13/h5-7H,3-4,9H2,1-2H3.
What are the key properties of 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile?
2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile has a molecular weight of 298.24 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile is sourced from PubChem (CID 89108907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).