2-cyanoethoxy(propan-2-yl)phosphinous acid

C6H12NO2P — CID 90987807

IUPAC2-cyanoethoxy(propan-2-yl)phosphinous acid
SMILESCC(C)P(O)OCCC#N
InChIInChI=1S/C6H12NO2P/c1-6(2)10(8)9-5-3-4-7/h6,8H,3,5H2,1-2H3
InChIKeyZMFVVRMDNWCFPZ-UHFFFAOYSA-N
MW161.14 g/mol
LogP1.63
Rot. Bonds4

About 2-cyanoethoxy(propan-2-yl)phosphinous acid

2-cyanoethoxy(propan-2-yl)phosphinous acid (PubChem CID 90987807) has the molecular formula C6H12NO2P and a molecular weight of 161.14 g/mol. Its IUPAC name is 2-cyanoethoxy(propan-2-yl)phosphinous acid.

Molecular Properties

Compound Name2-cyanoethoxy(propan-2-yl)phosphinous acid
PubChem CID90987807
Molecular FormulaC6H12NO2P
Molecular Weight161.14 g/mol
Exact Mass161.06
IUPAC Name2-cyanoethoxy(propan-2-yl)phosphinous acid
SMILESCC(C)P(O)OCCC#N
InChIInChI=1S/C6H12NO2P/c1-6(2)10(8)9-5-3-4-7/h6,8H,3,5H2,1-2H3
InChIKeyZMFVVRMDNWCFPZ-UHFFFAOYSA-N
XLogP1.63
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.14
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyanoethoxy(propan-2-yl)phosphinous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethoxy(propan-2-yl)phosphinous acid?
The IUPAC name of 2-cyanoethoxy(propan-2-yl)phosphinous acid (CID 90987807) is 2-cyanoethoxy(propan-2-yl)phosphinous acid.
What is the SMILES notation for 2-cyanoethoxy(propan-2-yl)phosphinous acid?
The canonical SMILES for 2-cyanoethoxy(propan-2-yl)phosphinous acid is CC(C)P(O)OCCC#N.
What is the InChIKey of 2-cyanoethoxy(propan-2-yl)phosphinous acid?
The InChIKey is ZMFVVRMDNWCFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO2P/c1-6(2)10(8)9-5-3-4-7/h6,8H,3,5H2,1-2H3.
What are the key properties of 2-cyanoethoxy(propan-2-yl)phosphinous acid?
2-cyanoethoxy(propan-2-yl)phosphinous acid has a molecular weight of 161.14 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethoxy(propan-2-yl)phosphinous acid is sourced from PubChem (CID 90987807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).