ethyl 2,3-dimethyl-5-nitrobenzoate

C11H13NO4 — CID 43448981

IUPACethyl 2,3-dimethyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C11H13NO4/c1-4-16-11(13)10-6-9(12(14)15)5-7(2)8(10)3/h5-6H,4H2,1-3H3
InChIKeyOMKDLKXWXWBLAD-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2,3-dimethyl-5-nitrobenzoate

ethyl 2,3-dimethyl-5-nitrobenzoate (PubChem CID 43448981) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-5-nitrobenzoate
PubChem CID43448981
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 2,3-dimethyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C11H13NO4/c1-4-16-11(13)10-6-9(12(14)15)5-7(2)8(10)3/h5-6H,4H2,1-3H3
InChIKeyOMKDLKXWXWBLAD-UHFFFAOYSA-N
XLogP2.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 174758102
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
CID 10733417
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-5-nitrobenzoate?
The IUPAC name of ethyl 2,3-dimethyl-5-nitrobenzoate (CID 43448981) is ethyl 2,3-dimethyl-5-nitrobenzoate.
What is the SMILES notation for ethyl 2,3-dimethyl-5-nitrobenzoate?
The canonical SMILES for ethyl 2,3-dimethyl-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of ethyl 2,3-dimethyl-5-nitrobenzoate?
The InChIKey is OMKDLKXWXWBLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-16-11(13)10-6-9(12(14)15)5-7(2)8(10)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dimethyl-5-nitrobenzoate?
ethyl 2,3-dimethyl-5-nitrobenzoate has a molecular weight of 223.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-5-nitrobenzoate is sourced from PubChem (CID 43448981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).