4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile

C8H15N2O3P — CID 88738646

IUPAC4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile
SMILESN#CCCCP(O)(O)(O)CCCC#N
InChIInChI=1S/C8H15N2O3P/c9-5-1-3-7-14(11,12,13)8-4-2-6-10/h11-13H,1-4,7-8H2
InChIKeyKRCIQPLVYDJCGW-UHFFFAOYSA-N
MW218.19 g/mol
LogP0.87
Rot. Bonds6

About 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile

4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile (PubChem CID 88738646) has the molecular formula C8H15N2O3P and a molecular weight of 218.19 g/mol. Its IUPAC name is 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile.

Molecular Properties

Compound Name4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile
PubChem CID88738646
Molecular FormulaC8H15N2O3P
Molecular Weight218.19 g/mol
Exact Mass218.08
IUPAC Name4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile
SMILESN#CCCCP(O)(O)(O)CCCC#N
InChIInChI=1S/C8H15N2O3P/c9-5-1-3-7-14(11,12,13)8-4-2-6-10/h11-13H,1-4,7-8H2
InChIKeyKRCIQPLVYDJCGW-UHFFFAOYSA-N
XLogP0.87
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile?
The IUPAC name of 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile (CID 88738646) is 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile.
What is the SMILES notation for 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile?
The canonical SMILES for 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile is N#CCCCP(O)(O)(O)CCCC#N.
What is the InChIKey of 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile?
The InChIKey is KRCIQPLVYDJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O3P/c9-5-1-3-7-14(11,12,13)8-4-2-6-10/h11-13H,1-4,7-8H2.
What are the key properties of 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile?
4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile has a molecular weight of 218.19 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyanopropyl(trihydroxy)-λ5-phosphanyl]butanenitrile is sourced from PubChem (CID 88738646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).