ethyl 2-methyl-3-nitrobenzoate

C10H11NO4 — CID 2985503

IUPACethyl 2-methyl-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C10H11NO4/c1-3-15-10(12)8-5-4-6-9(7(8)2)11(13)14/h4-6H,3H2,1-2H3
InChIKeyXINYBVBBEWUEPZ-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-methyl-3-nitrobenzoate

ethyl 2-methyl-3-nitrobenzoate (PubChem CID 2985503) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-nitrobenzoate
PubChem CID2985503
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Nameethyl 2-methyl-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C10H11NO4/c1-3-15-10(12)8-5-4-6-9(7(8)2)11(13)14/h4-6H,3H2,1-2H3
InChIKeyXINYBVBBEWUEPZ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 28575292
ethyl (4S)-4-methyl-6-[(2-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7795012
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-nitrobenzoate?
The IUPAC name of ethyl 2-methyl-3-nitrobenzoate (CID 2985503) is ethyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for ethyl 2-methyl-3-nitrobenzoate is CCOC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-methyl-3-nitrobenzoate?
The InChIKey is XINYBVBBEWUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-3-15-10(12)8-5-4-6-9(7(8)2)11(13)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-nitrobenzoate?
ethyl 2-methyl-3-nitrobenzoate has a molecular weight of 209.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2985503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).