N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline

C11H16N4O10P2 — CID 10455130

IUPACN-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
SMILESCOP(=O)(OC)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])P(=O)(OC)OC
InChIInChI=1S/C11H16N4O10P2/c1-22-26(20,23-2)11(27(21,24-3)25-4)13-12-9-6-5-8(14(16)17)7-10(9)15(18)19/h5-7,12H,1-4H3
InChIKeyLWFDUOUUPUJBQM-UHFFFAOYSA-N
MW426.22 g/mol
LogP3.16
Rot. Bonds10

About N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline

N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline (PubChem CID 10455130) has the molecular formula C11H16N4O10P2 and a molecular weight of 426.22 g/mol. Its IUPAC name is N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
PubChem CID10455130
Molecular FormulaC11H16N4O10P2
Molecular Weight426.22 g/mol
Exact Mass426.03
IUPAC NameN-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
SMILESCOP(=O)(OC)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])P(=O)(OC)OC
InChIInChI=1S/C11H16N4O10P2/c1-22-26(20,23-2)11(27(21,24-3)25-4)13-12-9-6-5-8(14(16)17)7-10(9)15(18)19/h5-7,12H,1-4H3
InChIKeyLWFDUOUUPUJBQM-UHFFFAOYSA-N
XLogP3.16
TPSA181.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Related Compounds

[(Z)-C-dimethoxyphosphoryl-N-(2,4-dinitroanilino)carbonimidoyl]-methoxyphosphinic acid
CID 10094435
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756

Frequently Asked Questions

What is the IUPAC name of N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline (CID 10455130) is N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline is COP(=O)(OC)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])P(=O)(OC)OC.
What is the InChIKey of N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is LWFDUOUUPUJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O10P2/c1-22-26(20,23-2)11(27(21,24-3)25-4)13-12-9-6-5-8(14(16)17)7-10(9)15(18)19/h5-7,12H,1-4H3.
What are the key properties of N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline?
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 426.22 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 10455130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).