5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole

C22H20N3O7P — CID 3259012

IUPAC5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole
SMILESCc1cccc(OP(=O)(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)Oc2cccc(C)c2)c1
InChIInChI=1S/C22H20N3O7P/c1-15-5-3-7-18(9-15)31-33(28,32-19-8-4-6-16(2)10-19)24-23-13-17-11-21-22(30-14-29-21)12-20(17)25(26)27/h3-13H,14H2,1-2H3,(H,24,28)
InChIKeyMMISNBWMCBCVTR-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.13
Rot. Bonds8

About 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole

5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole (PubChem CID 3259012) has the molecular formula C22H20N3O7P and a molecular weight of 469.39 g/mol. Its IUPAC name is 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole
PubChem CID3259012
Molecular FormulaC22H20N3O7P
Molecular Weight469.39 g/mol
Exact Mass469.10
IUPAC Name5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole
SMILESCc1cccc(OP(=O)(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)Oc2cccc(C)c2)c1
InChIInChI=1S/C22H20N3O7P/c1-15-5-3-7-18(9-15)31-33(28,32-19-8-4-6-16(2)10-19)24-23-13-17-11-21-22(30-14-29-21)12-20(17)25(26)27/h3-13H,14H2,1-2H3,(H,24,28)
InChIKeyMMISNBWMCBCVTR-UHFFFAOYSA-N
XLogP5.13
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole (CID 3259012) is 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole is Cc1cccc(OP(=O)(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)Oc2cccc(C)c2)c1.
What is the InChIKey of 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole?
The InChIKey is MMISNBWMCBCVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3O7P/c1-15-5-3-7-18(9-15)31-33(28,32-19-8-4-6-16(2)10-19)24-23-13-17-11-21-22(30-14-29-21)12-20(17)25(26)27/h3-13H,14H2,1-2H3,(H,24,28).
What are the key properties of 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole?
5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole has a molecular weight of 469.39 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 3259012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).