methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate

C12H11NO7 — CID 117451167

IUPACmethyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
SMILESCCOC(=O)C(=O)c1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO7/c1-3-20-12(16)10(14)9-7(11(15)19-2)5-4-6-8(9)13(17)18/h4-6H,3H2,1-2H3
InChIKeySCTHCUPLMVJXDQ-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate

methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate (PubChem CID 117451167) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
PubChem CID117451167
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Namemethyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
SMILESCCOC(=O)C(=O)c1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO7/c1-3-20-12(16)10(14)9-7(11(15)19-2)5-4-6-8(9)13(17)18/h4-6H,3H2,1-2H3
InChIKeySCTHCUPLMVJXDQ-UHFFFAOYSA-N
XLogP1.13
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

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CID 13401215
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
CID 161233819
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate (CID 117451167) is methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate is CCOC(=O)C(=O)c1c(C(=O)OC)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate?
The InChIKey is SCTHCUPLMVJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7/c1-3-20-12(16)10(14)9-7(11(15)19-2)5-4-6-8(9)13(17)18/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate?
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate has a molecular weight of 281.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate is sourced from PubChem (CID 117451167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).