methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate

C11H13NO6 — CID 11118640

IUPACmethyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
SMILESCOC(=O)C(OC)(OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6/c1-16-10(13)11(17-2,18-3)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3
InChIKeySEQZIOQVMJMUIQ-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.21
Rot. Bonds5

About methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate

methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate (PubChem CID 11118640) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
PubChem CID11118640
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Namemethyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
SMILESCOC(=O)C(OC)(OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6/c1-16-10(13)11(17-2,18-3)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3
InChIKeySEQZIOQVMJMUIQ-UHFFFAOYSA-N
XLogP1.21
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
CID 132582293
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate
CID 19797928
1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
CID 96562622

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate?
The IUPAC name of methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate (CID 11118640) is methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate?
The canonical SMILES for methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate is COC(=O)C(OC)(OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate?
The InChIKey is SEQZIOQVMJMUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-16-10(13)11(17-2,18-3)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3.
What are the key properties of methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate?
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate has a molecular weight of 255.23 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 11118640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).