methyl 2-ethyl-5-nitrobenzoate

C10H11NO4 — CID 54220219

IUPACmethyl 2-ethyl-5-nitrobenzoate
SMILESCCc1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C10H11NO4/c1-3-7-4-5-8(11(13)14)6-9(7)10(12)15-2/h4-6H,3H2,1-2H3
InChIKeyQCBAWUWFMSIGNL-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.94
Rot. Bonds3

About methyl 2-ethyl-5-nitrobenzoate

methyl 2-ethyl-5-nitrobenzoate (PubChem CID 54220219) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 2-ethyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-nitrobenzoate
PubChem CID54220219
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 2-ethyl-5-nitrobenzoate
SMILESCCc1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C10H11NO4/c1-3-7-4-5-8(11(13)14)6-9(7)10(12)15-2/h4-6H,3H2,1-2H3
InChIKeyQCBAWUWFMSIGNL-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.94
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

methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
CID 87779834
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
2-ethyl-5-nitrophenol
CID 18980077
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-nitrobenzoate?
The IUPAC name of methyl 2-ethyl-5-nitrobenzoate (CID 54220219) is methyl 2-ethyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-ethyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-ethyl-5-nitrobenzoate is CCc1ccc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-nitrobenzoate?
The InChIKey is QCBAWUWFMSIGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-3-7-4-5-8(11(13)14)6-9(7)10(12)15-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-5-nitrobenzoate?
methyl 2-ethyl-5-nitrobenzoate has a molecular weight of 209.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-nitrobenzoate is sourced from PubChem (CID 54220219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).