ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate

C13H15NO6 — CID 134645333

IUPACethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CCC(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-3-20-13(16)10-5-4-9(6-7-12(15)19-2)11(8-10)14(17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGEXBUJKYPDWPPU-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.88
Rot. Bonds6

About ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate

ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate (PubChem CID 134645333) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
PubChem CID134645333
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CCC(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-3-20-13(16)10-5-4-9(6-7-12(15)19-2)11(8-10)14(17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGEXBUJKYPDWPPU-UHFFFAOYSA-N
XLogP1.88
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
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-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate
CID 67551448
ethyl 3-(5-acetyl-2-nitrophenyl)propanoate
CID 158294898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate (CID 134645333) is ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate is CCOC(=O)c1ccc(CCC(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate?
The InChIKey is GEXBUJKYPDWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-20-13(16)10-5-4-9(6-7-12(15)19-2)11(8-10)14(17)18/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate?
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate has a molecular weight of 281.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate is sourced from PubChem (CID 134645333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).