1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile

C13H16NO2P — CID 876393

IUPAC1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile
SMILESCCOP(=O)(c1ccccc1)C1(C#N)CCC1
InChIInChI=1S/C13H16NO2P/c1-2-16-17(15,12-7-4-3-5-8-12)13(11-14)9-6-10-13/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyCJJXBPJGYZPWMV-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.07
Rot. Bonds4

About 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile

1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile (PubChem CID 876393) has the molecular formula C13H16NO2P and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile
PubChem CID876393
Molecular FormulaC13H16NO2P
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile
SMILESCCOP(=O)(c1ccccc1)C1(C#N)CCC1
InChIInChI=1S/C13H16NO2P/c1-2-16-17(15,12-7-4-3-5-8-12)13(11-14)9-6-10-13/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyCJJXBPJGYZPWMV-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.07
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 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile (CID 876393) is 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile is CCOP(=O)(c1ccccc1)C1(C#N)CCC1.
What is the InChIKey of 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile?
The InChIKey is CJJXBPJGYZPWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO2P/c1-2-16-17(15,12-7-4-3-5-8-12)13(11-14)9-6-10-13/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile?
1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile has a molecular weight of 249.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 876393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).