N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide

C11H13N2O7P — CID 10805328

IUPACN-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide
SMILESCC(=O)NC1COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C11H13N2O7P/c1-8(14)12-9-6-18-21(17,19-7-9)20-11-4-2-10(3-5-11)13(15)16/h2-5,9H,6-7H2,1H3,(H,12,14)
InChIKeyRNJBQFXJWNZBOL-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.63
Rot. Bonds4

About N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide

N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide (PubChem CID 10805328) has the molecular formula C11H13N2O7P and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide
PubChem CID10805328
Molecular FormulaC11H13N2O7P
Molecular Weight316.21 g/mol
Exact Mass316.05
IUPAC NameN-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide
SMILESCC(=O)NC1COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C11H13N2O7P/c1-8(14)12-9-6-18-21(17,19-7-9)20-11-4-2-10(3-5-11)13(15)16/h2-5,9H,6-7H2,1H3,(H,12,14)
InChIKeyRNJBQFXJWNZBOL-UHFFFAOYSA-N
XLogP1.63
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid
CID 22904255
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
CID 101433420
N-[(2S,5S)-2-[(3R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126969118
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-3-yl]acetamide
CID 101247367
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide?
The IUPAC name of N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide (CID 10805328) is N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide.
What is the SMILES notation for N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide?
The canonical SMILES for N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide is CC(=O)NC1COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1.
What is the InChIKey of N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide?
The InChIKey is RNJBQFXJWNZBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2O7P/c1-8(14)12-9-6-18-21(17,19-7-9)20-11-4-2-10(3-5-11)13(15)16/h2-5,9H,6-7H2,1H3,(H,12,14).
What are the key properties of N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide?
N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide has a molecular weight of 316.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide is sourced from PubChem (CID 10805328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).