[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate

C9H8N2O6 — CID 10421833

IUPAC[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc([15N+](=O)[O-])cc1[15N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3/i10+1,11+1
InChIKeyOEMKFZGDLXBFNO-LCTSPGJJSA-N
MW242.16 g/mol
LogP1.74
Rot. Bonds3

About [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate

[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate (PubChem CID 10421833) has the molecular formula C9H8N2O6 and a molecular weight of 242.16 g/mol. Its IUPAC name is [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
PubChem CID10421833
Molecular FormulaC9H8N2O6
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc([15N+](=O)[O-])cc1[15N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3/i10+1,11+1
InChIKeyOEMKFZGDLXBFNO-LCTSPGJJSA-N
XLogP1.74
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
azane;(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 173080701
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
CID 173433720
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
CID 165364462

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate?
The IUPAC name of [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate (CID 10421833) is [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate.
What is the SMILES notation for [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate?
The canonical SMILES for [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate is CC(=O)Oc1c(C)cc([15N+](=O)[O-])cc1[15N+](=O)[O-].
What is the InChIKey of [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate?
The InChIKey is OEMKFZGDLXBFNO-LCTSPGJJSA-N. The full InChI is InChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3/i10+1,11+1.
What are the key properties of [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate?
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate has a molecular weight of 242.16 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate is sourced from PubChem (CID 10421833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).