4-hydroxy-4-phosphorosoheptanedinitrile

C7H9N2O2P — CID 88837871

IUPAC4-hydroxy-4-phosphorosoheptanedinitrile
SMILESN#CCCC(O)(CCC#N)P=O
InChIInChI=1S/C7H9N2O2P/c8-5-1-3-7(10,12-11)4-2-6-9/h10H,1-4H2
InChIKeyVLHJYDGPJYJXLM-UHFFFAOYSA-N
MW184.13 g/mol
LogP1.57
Rot. Bonds5

About 4-hydroxy-4-phosphorosoheptanedinitrile

4-hydroxy-4-phosphorosoheptanedinitrile (PubChem CID 88837871) has the molecular formula C7H9N2O2P and a molecular weight of 184.13 g/mol. Its IUPAC name is 4-hydroxy-4-phosphorosoheptanedinitrile.

Molecular Properties

Compound Name4-hydroxy-4-phosphorosoheptanedinitrile
PubChem CID88837871
Molecular FormulaC7H9N2O2P
Molecular Weight184.13 g/mol
Exact Mass184.04
IUPAC Name4-hydroxy-4-phosphorosoheptanedinitrile
SMILESN#CCCC(O)(CCC#N)P=O
InChIInChI=1S/C7H9N2O2P/c8-5-1-3-7(10,12-11)4-2-6-9/h10H,1-4H2
InChIKeyVLHJYDGPJYJXLM-UHFFFAOYSA-N
XLogP1.57
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-phosphorosoheptanedinitrile?
The IUPAC name of 4-hydroxy-4-phosphorosoheptanedinitrile (CID 88837871) is 4-hydroxy-4-phosphorosoheptanedinitrile.
What is the SMILES notation for 4-hydroxy-4-phosphorosoheptanedinitrile?
The canonical SMILES for 4-hydroxy-4-phosphorosoheptanedinitrile is N#CCCC(O)(CCC#N)P=O.
What is the InChIKey of 4-hydroxy-4-phosphorosoheptanedinitrile?
The InChIKey is VLHJYDGPJYJXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2O2P/c8-5-1-3-7(10,12-11)4-2-6-9/h10H,1-4H2.
What are the key properties of 4-hydroxy-4-phosphorosoheptanedinitrile?
4-hydroxy-4-phosphorosoheptanedinitrile has a molecular weight of 184.13 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-phosphorosoheptanedinitrile is sourced from PubChem (CID 88837871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).