methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium

C13H18NO5+ — CID 123974407

IUPACmethoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium
SMILESCOC(=O)C(C)(C)c1ccc(OC)c([N+](=O)OC)c1
InChIInChI=1S/C13H18NO5/c1-13(2,12(15)18-4)9-6-7-11(17-3)10(8-9)14(16)19-5/h6-8H,1-5H3/q+1
InChIKeyXNGHWKPIWRKCAX-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.12
Rot. Bonds5

About methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium

methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium (PubChem CID 123974407) has the molecular formula C13H18NO5+ and a molecular weight of 268.29 g/mol. Its IUPAC name is methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium.

Molecular Properties

Compound Namemethoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium
PubChem CID123974407
Molecular FormulaC13H18NO5+
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium
SMILESCOC(=O)C(C)(C)c1ccc(OC)c([N+](=O)OC)c1
InChIInChI=1S/C13H18NO5/c1-13(2,12(15)18-4)9-6-7-11(17-3)10(8-9)14(16)19-5/h6-8H,1-5H3/q+1
InChIKeyXNGHWKPIWRKCAX-UHFFFAOYSA-N
XLogP2.12
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
methyl 2-(4-iodo-3-methoxyphenyl)-2-methylpropanoate
CID 162427239
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
CID 23125474
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
CID 105426813
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate
CID 162427253
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-methyl-2-(2,4,6-trimethoxyphenyl)propanoate
CID 116963092

Frequently Asked Questions

What is the IUPAC name of methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium?
The IUPAC name of methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium (CID 123974407) is methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium.
What is the SMILES notation for methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium?
The canonical SMILES for methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium is COC(=O)C(C)(C)c1ccc(OC)c([N+](=O)OC)c1.
What is the InChIKey of methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium?
The InChIKey is XNGHWKPIWRKCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO5/c1-13(2,12(15)18-4)9-6-7-11(17-3)10(8-9)14(16)19-5/h6-8H,1-5H3/q+1.
What are the key properties of methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium?
methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium has a molecular weight of 268.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[2-methoxy-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-oxoazanium is sourced from PubChem (CID 123974407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).