2-cyanoethyl propan-2-yl hydrogen phosphate

C6H12NO4P — CID 12982307

IUPAC2-cyanoethyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCCC#N
InChIInChI=1S/C6H12NO4P/c1-6(2)11-12(8,9)10-5-3-4-7/h6H,3,5H2,1-2H3,(H,8,9)
InChIKeyIFSKQUARNOGOPU-UHFFFAOYSA-N
MW193.14 g/mol
LogP1.44
Rot. Bonds5

About 2-cyanoethyl propan-2-yl hydrogen phosphate

2-cyanoethyl propan-2-yl hydrogen phosphate (PubChem CID 12982307) has the molecular formula C6H12NO4P and a molecular weight of 193.14 g/mol. Its IUPAC name is 2-cyanoethyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name2-cyanoethyl propan-2-yl hydrogen phosphate
PubChem CID12982307
Molecular FormulaC6H12NO4P
Molecular Weight193.14 g/mol
Exact Mass193.05
IUPAC Name2-cyanoethyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCCC#N
InChIInChI=1S/C6H12NO4P/c1-6(2)11-12(8,9)10-5-3-4-7/h6H,3,5H2,1-2H3,(H,8,9)
InChIKeyIFSKQUARNOGOPU-UHFFFAOYSA-N
XLogP1.44
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl propan-2-yl hydrogen phosphate?
The IUPAC name of 2-cyanoethyl propan-2-yl hydrogen phosphate (CID 12982307) is 2-cyanoethyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 2-cyanoethyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 2-cyanoethyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OCCC#N.
What is the InChIKey of 2-cyanoethyl propan-2-yl hydrogen phosphate?
The InChIKey is IFSKQUARNOGOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO4P/c1-6(2)11-12(8,9)10-5-3-4-7/h6H,3,5H2,1-2H3,(H,8,9).
What are the key properties of 2-cyanoethyl propan-2-yl hydrogen phosphate?
2-cyanoethyl propan-2-yl hydrogen phosphate has a molecular weight of 193.14 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 12982307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).