acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile

C20H18Cl2N3O4P — CID 88745728

IUPACacetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile
SMILESCC#N.Cc1cc(OP(=O)(CNC(=C=O)C#N)Oc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C18H15Cl2N2O4P.C2H3N/c1-12-7-15(3-5-17(12)19)25-27(24,11-22-14(9-21)10-23)26-16-4-6-18(20)13(2)8-16;1-2-3/h3-8,22H,11H2,1-2H3;1H3
InChIKeySPMJYTUETVBEJG-UHFFFAOYSA-N
MW466.26 g/mol
LogP5.58
Rot. Bonds7

About acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile

acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile (PubChem CID 88745728) has the molecular formula C20H18Cl2N3O4P and a molecular weight of 466.26 g/mol. Its IUPAC name is acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile.

Molecular Properties

Compound Nameacetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile
PubChem CID88745728
Molecular FormulaC20H18Cl2N3O4P
Molecular Weight466.26 g/mol
Exact Mass465.04
IUPAC Nameacetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile
SMILESCC#N.Cc1cc(OP(=O)(CNC(=C=O)C#N)Oc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C18H15Cl2N2O4P.C2H3N/c1-12-7-15(3-5-17(12)19)25-27(24,11-22-14(9-21)10-23)26-16-4-6-18(20)13(2)8-16;1-2-3/h3-8,22H,11H2,1-2H3;1H3
InChIKeySPMJYTUETVBEJG-UHFFFAOYSA-N
XLogP5.58
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.26
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile?
The IUPAC name of acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile (CID 88745728) is acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile.
What is the SMILES notation for acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile?
The canonical SMILES for acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile is CC#N.Cc1cc(OP(=O)(CNC(=C=O)C#N)Oc2ccc(Cl)c(C)c2)ccc1Cl.
What is the InChIKey of acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile?
The InChIKey is SPMJYTUETVBEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N2O4P.C2H3N/c1-12-7-15(3-5-17(12)19)25-27(24,11-22-14(9-21)10-23)26-16-4-6-18(20)13(2)8-16;1-2-3/h3-8,22H,11H2,1-2H3;1H3.
What are the key properties of acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile?
acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile has a molecular weight of 466.26 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[bis(4-chloro-3-methylphenoxy)phosphorylmethylamino]-3-oxoprop-2-enenitrile is sourced from PubChem (CID 88745728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).