4-[bis(2-cyanoethyl)phosphoryl]butanenitrile

C10H14N3OP — CID 167165595

IUPAC4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
SMILESN#CCCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C10H14N3OP/c11-5-1-2-8-15(14,9-3-6-12)10-4-7-13/h1-4,8-10H2
InChIKeyQTLCIXNOEPCNMG-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.48
Rot. Bonds7

About 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile

4-[bis(2-cyanoethyl)phosphoryl]butanenitrile (PubChem CID 167165595) has the molecular formula C10H14N3OP and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
PubChem CID167165595
Molecular FormulaC10H14N3OP
Molecular Weight223.22 g/mol
Exact Mass223.09
IUPAC Name4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
SMILESN#CCCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C10H14N3OP/c11-5-1-2-8-15(14,9-3-6-12)10-4-7-13/h1-4,8-10H2
InChIKeyQTLCIXNOEPCNMG-UHFFFAOYSA-N
XLogP2.48
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
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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Related Compounds

CID 74039
CID 74039
CID 6335209
CID 6335209
CID 13743862
CID 13743862
CID 167165565
CID 167165565
CID 139030582
CID 139030582
CID 20294223
CID 20294223
CID 20715358
CID 20715358
CID 23508578
CID 23508578
CID 54042304
CID 54042304
CID 57187660
CID 57187660
CID 88738646
CID 88738646
CID 141014452
CID 141014452

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile?
The IUPAC name of 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile (CID 167165595) is 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile.
What is the SMILES notation for 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile?
The canonical SMILES for 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile is N#CCCCP(=O)(CCC#N)CCC#N.
What is the InChIKey of 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile?
The InChIKey is QTLCIXNOEPCNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3OP/c11-5-1-2-8-15(14,9-3-6-12)10-4-7-13/h1-4,8-10H2.
What are the key properties of 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile?
4-[bis(2-cyanoethyl)phosphoryl]butanenitrile has a molecular weight of 223.22 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)phosphoryl]butanenitrile is sourced from PubChem (CID 167165595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).