[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium

C15H21N2O5+ — CID 21450243

IUPAC[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium
SMILESCC(=O)Oc1cc(C(=O)C(C)C[N+](C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N2O5/c1-10(9-17(3,4)5)15(19)12-6-7-13(16(20)21)14(8-12)22-11(2)18/h6-8,10H,9H2,1-5H3/q+1
InChIKeyDRUAPICAHOMCQH-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.05
Rot. Bonds6

About [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium

[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium (PubChem CID 21450243) has the molecular formula C15H21N2O5+ and a molecular weight of 309.34 g/mol. Its IUPAC name is [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium
PubChem CID21450243
Molecular FormulaC15H21N2O5+
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium
SMILESCC(=O)Oc1cc(C(=O)C(C)C[N+](C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N2O5/c1-10(9-17(3,4)5)15(19)12-6-7-13(16(20)21)14(8-12)22-11(2)18/h6-8,10H,9H2,1-5H3/q+1
InChIKeyDRUAPICAHOMCQH-UHFFFAOYSA-N
XLogP2.05
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium (CID 21450243) is [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium is CC(=O)Oc1cc(C(=O)C(C)C[N+](C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium?
The InChIKey is DRUAPICAHOMCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O5/c1-10(9-17(3,4)5)15(19)12-6-7-13(16(20)21)14(8-12)22-11(2)18/h6-8,10H,9H2,1-5H3/q+1.
What are the key properties of [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium?
[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium has a molecular weight of 309.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 21450243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).