2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide

C10H13N2O8P — CID 22754473

IUPAC2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide
SMILESO=C(O)C[N+]([O-])(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O
InChIInChI=1S/C10H13N2O8P/c13-10(14)6-12(17,7-21(18,19)20)5-8-1-3-9(4-2-8)11(15)16/h1-4H,5-7H2,(H,13,14)(H2,18,19,20)
InChIKeyXROWODHERHIPCJ-UHFFFAOYSA-N
MW320.19 g/mol
LogP0.63
Rot. Bonds7

About 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide

2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide (PubChem CID 22754473) has the molecular formula C10H13N2O8P and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide.

Molecular Properties

Compound Name2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide
PubChem CID22754473
Molecular FormulaC10H13N2O8P
Molecular Weight320.19 g/mol
Exact Mass320.04
IUPAC Name2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide
SMILESO=C(O)C[N+]([O-])(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O
InChIInChI=1S/C10H13N2O8P/c13-10(14)6-12(17,7-21(18,19)20)5-8-1-3-9(4-2-8)11(15)16/h1-4H,5-7H2,(H,13,14)(H2,18,19,20)
InChIKeyXROWODHERHIPCJ-UHFFFAOYSA-N
XLogP0.63
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide
CID 134884336
hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium
CID 175554249
(4-nitrophenyl)methyl-phenylphosphinic acid
CID 10446198
potassium 2-(4-nitrophenyl)acetate
CID 15261201
triethyl-[(4-nitrophenyl)methyl]azanium
CID 13139181
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-aminoacetic acid;(4-nitrophenyl)methylazanide;hydrochloride
CID 131727693
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide?
The IUPAC name of 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide (CID 22754473) is 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide.
What is the SMILES notation for 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide?
The canonical SMILES for 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide is O=C(O)C[N+]([O-])(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O.
What is the InChIKey of 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide?
The InChIKey is XROWODHERHIPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O8P/c13-10(14)6-12(17,7-21(18,19)20)5-8-1-3-9(4-2-8)11(15)16/h1-4H,5-7H2,(H,13,14)(H2,18,19,20).
What are the key properties of 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide?
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide has a molecular weight of 320.19 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide is sourced from PubChem (CID 22754473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).