2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid

C13H16NO9P — CID 22904255

IUPAC2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid
SMILESCC1(COCC(=O)O)COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C13H16NO9P/c1-13(7-20-6-12(15)16)8-21-24(19,22-9-13)23-11-4-2-10(3-5-11)14(17)18/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyOSITUIHQEADPKT-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.24
Rot. Bonds7

About 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid

2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid (PubChem CID 22904255) has the molecular formula C13H16NO9P and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid
PubChem CID22904255
Molecular FormulaC13H16NO9P
Molecular Weight361.24 g/mol
Exact Mass361.06
IUPAC Name2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid
SMILESCC1(COCC(=O)O)COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C13H16NO9P/c1-13(7-20-6-12(15)16)8-21-24(19,22-9-13)23-11-4-2-10(3-5-11)14(17)18/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyOSITUIHQEADPKT-UHFFFAOYSA-N
XLogP2.24
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide
CID 10805328
2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxy]acetic acid
CID 22904249
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine
CID 6438277
(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate
CID 102161031
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid (CID 22904255) is 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid is CC1(COCC(=O)O)COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1.
What is the InChIKey of 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid?
The InChIKey is OSITUIHQEADPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO9P/c1-13(7-20-6-12(15)16)8-21-24(19,22-9-13)23-11-4-2-10(3-5-11)14(17)18/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid?
2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid has a molecular weight of 361.24 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]methoxy]acetic acid is sourced from PubChem (CID 22904255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).