ethyl 4-ethyl-3-nitrobenzoate

C11H13NO4 — CID 43448997

IUPACethyl 4-ethyl-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-3-8-5-6-9(11(13)16-4-2)7-10(8)12(14)15/h5-7H,3-4H2,1-2H3
InChIKeyFSESIRYZCVBSIP-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.33
Rot. Bonds4

About ethyl 4-ethyl-3-nitrobenzoate

ethyl 4-ethyl-3-nitrobenzoate (PubChem CID 43448997) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 4-ethyl-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-nitrobenzoate
PubChem CID43448997
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 4-ethyl-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-3-8-5-6-9(11(13)16-4-2)7-10(8)12(14)15/h5-7H,3-4H2,1-2H3
InChIKeyFSESIRYZCVBSIP-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.33
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

ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
4-ethyl-3-nitrobenzamide
CID 57169483
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate
CID 67551448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-3-nitrobenzoate?
The IUPAC name of ethyl 4-ethyl-3-nitrobenzoate (CID 43448997) is ethyl 4-ethyl-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-ethyl-3-nitrobenzoate?
The canonical SMILES for ethyl 4-ethyl-3-nitrobenzoate is CCOC(=O)c1ccc(CC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-ethyl-3-nitrobenzoate?
The InChIKey is FSESIRYZCVBSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-8-5-6-9(11(13)16-4-2)7-10(8)12(14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-3-nitrobenzoate?
ethyl 4-ethyl-3-nitrobenzoate has a molecular weight of 223.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-nitrobenzoate is sourced from PubChem (CID 43448997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).