2-bis(2-chlorophenoxy)phosphorylacetonitrile

C14H10Cl2NO3P — CID 154139597

IUPAC2-bis(2-chlorophenoxy)phosphorylacetonitrile
SMILESN#CCP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl
InChIInChI=1S/C14H10Cl2NO3P/c15-11-5-1-3-7-13(11)19-21(18,10-9-17)20-14-8-4-2-6-12(14)16/h1-8H,10H2
InChIKeyPOFHLVHXEHKNSQ-UHFFFAOYSA-N
MW342.12 g/mol
LogP5.17
Rot. Bonds5

About 2-bis(2-chlorophenoxy)phosphorylacetonitrile

2-bis(2-chlorophenoxy)phosphorylacetonitrile (PubChem CID 154139597) has the molecular formula C14H10Cl2NO3P and a molecular weight of 342.12 g/mol. Its IUPAC name is 2-bis(2-chlorophenoxy)phosphorylacetonitrile.

Molecular Properties

Compound Name2-bis(2-chlorophenoxy)phosphorylacetonitrile
PubChem CID154139597
Molecular FormulaC14H10Cl2NO3P
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name2-bis(2-chlorophenoxy)phosphorylacetonitrile
SMILESN#CCP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl
InChIInChI=1S/C14H10Cl2NO3P/c15-11-5-1-3-7-13(11)19-21(18,10-9-17)20-14-8-4-2-6-12(14)16/h1-8H,10H2
InChIKeyPOFHLVHXEHKNSQ-UHFFFAOYSA-N
XLogP5.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.12
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloro bis(2-chlorophenyl) phosphate
CID 68561656
(2-chlorophenyl) dihydrogen phosphate dichloride
CID 20976937
1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
CID 25065173
1-chloro-2-[(2-chlorophenoxy)-phenylphosphoryl]oxybenzene
CID 154177622
(2-chlorophenyl) nitro hydrogen phosphate
CID 139740859
3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
CID 60613497
bis((2-chlorophenoxy)-[hydroxy(phosphonato)methyl]phosphinate);tris(tin(2+))
CID 173412876
1-ethyl-2-[ethyl-(2-ethylphenoxy)phosphoryl]oxybenzene
CID 87155659
(2-chlorophenoxy) dihydrogen phosphate
CID 175260184
2-[(2-amino-3-chlorophenoxy)-propylphosphoryl]oxy-6-chloroaniline
CID 90955867
1-[(2-chlorophenoxy)-(1,2,4-triazol-1-yl)phosphoryl]-1,2,4-triazole
CID 10946851
2-[2-amino-5-(2-chlorophenoxy)phenyl]acetonitrile
CID 102624818

Frequently Asked Questions

What is the IUPAC name of 2-bis(2-chlorophenoxy)phosphorylacetonitrile?
The IUPAC name of 2-bis(2-chlorophenoxy)phosphorylacetonitrile (CID 154139597) is 2-bis(2-chlorophenoxy)phosphorylacetonitrile.
What is the SMILES notation for 2-bis(2-chlorophenoxy)phosphorylacetonitrile?
The canonical SMILES for 2-bis(2-chlorophenoxy)phosphorylacetonitrile is N#CCP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl.
What is the InChIKey of 2-bis(2-chlorophenoxy)phosphorylacetonitrile?
The InChIKey is POFHLVHXEHKNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2NO3P/c15-11-5-1-3-7-13(11)19-21(18,10-9-17)20-14-8-4-2-6-12(14)16/h1-8H,10H2.
What are the key properties of 2-bis(2-chlorophenoxy)phosphorylacetonitrile?
2-bis(2-chlorophenoxy)phosphorylacetonitrile has a molecular weight of 342.12 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2-chlorophenoxy)phosphorylacetonitrile is sourced from PubChem (CID 154139597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).