3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile

C25H26N3OP — CID 134272279

IUPAC3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile
SMILESCc1ccccc1C(CC#N)P1(=O)N(c2ccccc2)CCCN1c1ccccc1
InChIInChI=1S/C25H26N3OP/c1-21-11-8-9-16-24(21)25(17-18-26)30(29)27(22-12-4-2-5-13-22)19-10-20-28(30)23-14-6-3-7-15-23/h2-9,11-16,25H,10,17,19-20H2,1H3
InChIKeyRTKNWFGCKDRDPD-UHFFFAOYSA-N
MW415.48 g/mol
LogP6.56
Rot. Bonds5

About 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile

3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile (PubChem CID 134272279) has the molecular formula C25H26N3OP and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile
PubChem CID134272279
Molecular FormulaC25H26N3OP
Molecular Weight415.48 g/mol
Exact Mass415.18
IUPAC Name3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile
SMILESCc1ccccc1C(CC#N)P1(=O)N(c2ccccc2)CCCN1c1ccccc1
InChIInChI=1S/C25H26N3OP/c1-21-11-8-9-16-24(21)25(17-18-26)30(29)27(22-12-4-2-5-13-22)19-10-20-28(30)23-14-6-3-7-15-23/h2-9,11-16,25H,10,17,19-20H2,1H3
InChIKeyRTKNWFGCKDRDPD-UHFFFAOYSA-N
XLogP6.56
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
CID 130439087
2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
CID 130439078
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)-4-phenylbutan-2-one
CID 134262757
2-(1-nitro-3-phenylpropan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide
CID 134272232
3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile
CID 141159483
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
CID 88514856
CID 88514856
3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133125
2-cyclohexyl-2-(2-methylphenyl)acetonitrile
CID 79019577
1-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)pyrrolidine-2,5-dione
CID 134272260

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile?
The IUPAC name of 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile (CID 134272279) is 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile.
What is the SMILES notation for 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile?
The canonical SMILES for 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile is Cc1ccccc1C(CC#N)P1(=O)N(c2ccccc2)CCCN1c1ccccc1.
What is the InChIKey of 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile?
The InChIKey is RTKNWFGCKDRDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N3OP/c1-21-11-8-9-16-24(21)25(17-18-26)30(29)27(22-12-4-2-5-13-22)19-10-20-28(30)23-14-6-3-7-15-23/h2-9,11-16,25H,10,17,19-20H2,1H3.
What are the key properties of 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile?
3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile has a molecular weight of 415.48 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphosphinan-2-yl)propanenitrile is sourced from PubChem (CID 134272279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).