[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid

C15H17N2O5P — CID 87559336

IUPAC[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid
SMILESNc1cccc(C(CP(=O)(O)OCc2ccccc2)[N+](=O)[O-])c1
InChIInChI=1S/C15H17N2O5P/c16-14-8-4-7-13(9-14)15(17(18)19)11-23(20,21)22-10-12-5-2-1-3-6-12/h1-9,15H,10-11,16H2,(H,20,21)
InChIKeyCJKWVKXAQKCWFI-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.99
Rot. Bonds7

About [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid

[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid (PubChem CID 87559336) has the molecular formula C15H17N2O5P and a molecular weight of 336.28 g/mol. Its IUPAC name is [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid
PubChem CID87559336
Molecular FormulaC15H17N2O5P
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC Name[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid
SMILESNc1cccc(C(CP(=O)(O)OCc2ccccc2)[N+](=O)[O-])c1
InChIInChI=1S/C15H17N2O5P/c16-14-8-4-7-13(9-14)15(17(18)19)11-23(20,21)22-10-12-5-2-1-3-6-12/h1-9,15H,10-11,16H2,(H,20,21)
InChIKeyCJKWVKXAQKCWFI-UHFFFAOYSA-N
XLogP2.99
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
CID 54284378
benzyl tert-butyl hydrogen phosphate
CID 140989025
benzyl 3-aminobenzoate;methanol
CID 142867139
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
[chloro(nitro)phosphoryl]oxymethylbenzene
CID 174417021
dibenzyl hydrogen phosphate;silver
CID 85301331
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid?
The IUPAC name of [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid (CID 87559336) is [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid.
What is the SMILES notation for [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid?
The canonical SMILES for [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid is Nc1cccc(C(CP(=O)(O)OCc2ccccc2)[N+](=O)[O-])c1.
What is the InChIKey of [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid?
The InChIKey is CJKWVKXAQKCWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O5P/c16-14-8-4-7-13(9-14)15(17(18)19)11-23(20,21)22-10-12-5-2-1-3-6-12/h1-9,15H,10-11,16H2,(H,20,21).
What are the key properties of [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid?
[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid has a molecular weight of 336.28 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 87559336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).