ethyl 2-(ethoxymethyl)-5-nitrobenzoate

C12H15NO5 — CID 138605922

IUPACethyl 2-(ethoxymethyl)-5-nitrobenzoate
SMILESCCOCc1ccc([N+](=O)[O-])cc1C(=O)OCC
InChIInChI=1S/C12H15NO5/c1-3-17-8-9-5-6-10(13(15)16)7-11(9)12(14)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyQFEPHUMZFFUSKJ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2-(ethoxymethyl)-5-nitrobenzoate

ethyl 2-(ethoxymethyl)-5-nitrobenzoate (PubChem CID 138605922) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-(ethoxymethyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethyl)-5-nitrobenzoate
PubChem CID138605922
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 2-(ethoxymethyl)-5-nitrobenzoate
SMILESCCOCc1ccc([N+](=O)[O-])cc1C(=O)OCC
InChIInChI=1S/C12H15NO5/c1-3-17-8-9-5-6-10(13(15)16)7-11(9)12(14)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyQFEPHUMZFFUSKJ-UHFFFAOYSA-N
XLogP2.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.31
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'}

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Related Compounds

ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethyl)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(ethoxymethyl)-5-nitrobenzoate (CID 138605922) is ethyl 2-(ethoxymethyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(ethoxymethyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(ethoxymethyl)-5-nitrobenzoate is CCOCc1ccc([N+](=O)[O-])cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxymethyl)-5-nitrobenzoate?
The InChIKey is QFEPHUMZFFUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-17-8-9-5-6-10(13(15)16)7-11(9)12(14)18-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(ethoxymethyl)-5-nitrobenzoate?
ethyl 2-(ethoxymethyl)-5-nitrobenzoate has a molecular weight of 253.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethyl)-5-nitrobenzoate is sourced from PubChem (CID 138605922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).