N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide

C14H21N2O6P — CID 10807370

IUPACN-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
SMILESCCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O6P/c1-5-21-23(20,22-6-2)14(3,4)15(17)11-12-7-9-13(10-8-12)16(18)19/h7-11H,5-6H2,1-4H3/b15-11-
InChIKeyHLBUWWRKCSZPRX-PTNGSMBKSA-N
MW344.30 g/mol
LogP3.53
Rot. Bonds8

About N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide

N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide (PubChem CID 10807370) has the molecular formula C14H21N2O6P and a molecular weight of 344.30 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
PubChem CID10807370
Molecular FormulaC14H21N2O6P
Molecular Weight344.30 g/mol
Exact Mass344.11
IUPAC NameN-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
SMILESCCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O6P/c1-5-21-23(20,22-6-2)14(3,4)15(17)11-12-7-9-13(10-8-12)16(18)19/h7-11H,5-6H2,1-4H3/b15-11-
InChIKeyHLBUWWRKCSZPRX-PTNGSMBKSA-N
XLogP3.53
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
CID 135433892
4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
CID 161105439
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
CID 102443395
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 23412936
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene
CID 42644752
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865

Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide?
The IUPAC name of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide (CID 10807370) is N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide.
What is the SMILES notation for N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide?
The canonical SMILES for N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide is CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide?
The InChIKey is HLBUWWRKCSZPRX-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H21N2O6P/c1-5-21-23(20,22-6-2)14(3,4)15(17)11-12-7-9-13(10-8-12)16(18)19/h7-11H,5-6H2,1-4H3/b15-11-.
What are the key properties of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide?
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide has a molecular weight of 344.30 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide is sourced from PubChem (CID 10807370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).